Publikationen

Fachgebiet Materialmodellierung

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Es werden nur Einträge angezeigt, bei denen keine untergeordnete Organisationseinheit ausgewählt wurde. Anzahl: 326.

2021

Haarmann, Liesette ; Albe, Karsten (2021):
From ionic to superionic conductivity: The influence of cation order on sodium diffusion in Na3Zr2Si2PO12.
In: Solid state ionics, 363, S. 115604. Elsevier, ISSN 0167-2738,
DOI: 10.1016/j.ssi.2021.115604,
[Artikel]

Wu, Wen-Ping ; Şopu, D. ; Yuan, X. ; Adjaoud, O. ; Song, K. K. ; Eckert, J. (2021):
Atomistic understanding of creep and relaxation mechanisms of Cu64Zr36 metallic glass at different temperatures and stress levels.
In: Journal of Non-Crystalline Solids, 559, S. 120676. ISSN 00223093,
DOI: 10.1016/j.jnoncrysol.2021.120676,
[Artikel]

Keil, Tom ; Utt, Daniel ; Bruder, Enrico ; Stukowski, Alexander ; Albe, Karsten ; Durst, Karsten (2021):
Solid solution hardening in CrMnFeCoNi-based high entropy alloy systems studied by a combinatorial approach.
In: Journal of Materials Research, 2021, S. 1-13. Springer, ISSN 0884-2914,
DOI: 10.1557/s43578-021-00205-6,
[Artikel]

Perera, Delwin ; Rohrer, Jochen (2021):
Semi-analytical approach to transport gaps in polycrystalline graphene.
In: Nanoscale, 13 (16), S. 7709-7713. Royal Society of Chemistry, ISSN 2040-3364,
DOI: 10.1039/d1nr00186h,
[Artikel]

Adjaoud, Omar ; Albe, Karsten (2021):
Nanoindentation of Nanoglasses Tested by Molecular Dynamics Simulations: Influence of Structural Relaxation and Chemical Segregation on the Mechanical Response.
In: Frontiers in Materials, 8, S. 664220. Frontiers, e-ISSN 2296-8016,
DOI: 10.3389/fmats.2021.664220,
[Artikel]

Porz, Lukas ; Klomp, Arne J. ; Fang, Xufei ; Li, Ning ; Yildirim, Can ; Detlefs, Carsten ; Bruder, Enrico ; Höfling, Marion ; Rheinheimer, Wolfgang ; Patterson, Eric A. ; Gao, Peng ; Durst, Karsten ; Nakamura, Atsutomo ; Albe, Karsten ; Simons, Hugh ; Rödel, Jürgen (2021):
Dislocation-toughened ceramics.
In: Materials Horizons, 2021, Royal Society of Chemistry, ISSN 2051-6347,
DOI: 10.1039/D0MH02033H,
[Artikel]

Guhl, Conrad ; Rohrer, Jochen ; Kehne, Philipp ; Ferber, Thimo ; Alff, Lambert ; Albe, Karsten ; Jaegermann, Wolfram ; Komissinskiy, Philipp ; Hausbrand, René (2021):
The role of covalent bonding and anionic redox for the performance of sodium cobaltate electrode materials.
In: Energy Storage Materials, Elsevier, ISSN 24058297,
DOI: 10.1016/j.ensm.2021.02.008,
[Artikel]

Rohrer, Jochen ; Albe, Karsten (2021):
Thermodynamic stability and electronic structure of pristine wurtzite ZnO{0001} inversion domain boundaries.
In: Physical Review Materials, 5 (2), S. 023601. American Physical Society, e-ISSN 2475-9953,
DOI: 10.1103/PhysRevMaterials.5.023601,
[Artikel]

Beets, Nathan ; Farkas, Diana ; Albe, Karsten (2021):
The Mechanical Response of Nanoporous Gold and Silver Foams with Varying Composition and Surface Segregation.
In: Acta Materialia, 203, S. 116445. Elsevier, ISSN 13596454,
DOI: 10.1016/j.actamat.2020.10.064,
[Artikel]

Friman-Gayer, U. ; Romig, C. ; Hüther, T. ; Albe, K. ; Bacca, S. ; Beck, T. ; Berger, M. ; Birkhan, J. ; Hebeler, K. ; Hernandez, O. J. ; Isaak, J. ; König, S. ; Pietralla, N. ; Ries, P. C. ; Rohrer, J. ; Roth, R. ; Savran, D. ; Scheck, M. ; Schwenk, A. ; Seutin, R. ; Werner, V. (2021):
Role of Chiral Two-Body Currents in Li6 Magnetic Properties in Light of a New Precision Measurement with the Relative Self-Absorption Technique.
In: Physical Review Letters, 126 (10), ISSN 0031-9007,
DOI: 10.1103/PhysRevLett.126.102501,
[Artikel]

2020

Gautam, Ajay ; Sadowski, Marcel ; Ghidiu, Michael ; Minafra, Nicolò ; Senyshyn, Anatoliy ; Albe, Karsten ; Zeier, Wolfgang G. (2020):
Engineering the Site‐Disorder and Lithium Distribution in the Lithium Superionic Argyrodite Li 6 PS 5 Br.
In: Advanced Energy Materials, S. 2003369. ISSN 1614-6832,
DOI: 10.1002/aenm.202003369,
[Artikel]

Morozovska, Anna N. ; Eliseev, Eugene A. ; Karpinsky, Dmitry V. ; Silibin, Maxim V. ; Vasudevan, Rama ; Kalinin, Sergei V. ; Genenko, Yuri A. (2020):
Mesoscopic theory of defect ordering–disordering transitions in thin oxide films.
In: Scientific Reports, 10, Springer Nature, e-ISSN 2045-2322,
DOI: 10.1038/s41598-020-79482-w,
[Artikel]

Eliseev, Eugene A. ; Glinchuk, Maya D. ; Genenko, Yuri A. ; Morozovska, Anna N. (2020):
Phenomenological theory of defect driven flexo-chemical phenomena in ferroics.
In: Ferroelectrics, 569 (1), S. 62-69. ISSN 0015-0193,
DOI: 10.1080/00150193.2020.1791654,
[Artikel]

Adjaoud, Omar ; Albe, Karsten (2020):
Mechanical Properties of Glassy Nanopillars: A Comparative, Computational Study of Size Effects in Nanoglasses and Homogeneous Bulk Glasses.
In: Frontiers in Materials, 7, ISSN 2296-8016,
DOI: 10.3389/fmats.2020.544660,
[Artikel]

Sicolo, Sabrina ; Mock, Markus ; Bianchini, Matteo ; Albe, Karsten (2020):
And Yet It Moves: LiNiO2, a Dynamic Jahn–Teller System.
In: Chemistry of Materials, ISSN 0897-4756,
DOI: 10.1021/acs.chemmater.0c03442,
[Artikel]

Sadowski, Marcel ; Albe, Karsten (2020):
Computational study of crystalline and glassy lithium thiophosphates: Structure, thermodynamic stability and transport properties.
In: Journal of Power Sources, 478, S. 229041. Elsevier, ISSN 03787753,
DOI: 10.1016/j.jpowsour.2020.229041,
[Artikel]

Zepeda-Ruiz, Luis A. ; Stukowski, Alexander ; Oppelstrup, Tomas ; Bertin, Nicolas ; Barton, Nathan R. ; Freitas, Rodrigo ; Bulatov, Vasily V. (2020):
Atomistic insights into metal hardening.
In: Nature Materials, 2020, Springer Nature, ISSN 1476-1122, e-ISSN 1476-4660,
DOI: 10.1038/s41563-020-00815-1,
[Artikel]

Kalcher, Constanze ; Adjaoud, Omar ; Albe, Karsten (2020):
Creep Deformation of a Cu-Zr Nanoglass and Interface Reinforced Nanoglass-Composite Studied by Molecular Dynamics Simulations.
In: Frontiers in Materials, ISSN 2296-8016,
DOI: 10.3389/fmats.2020.00223,
[Artikel]

Genenko, Yuri A. ; Khachaturyan, R. ; Vorotiahin, Ivan S. ; Schultheiß, Jan ; Daniels, John E. ; Grünebohm, Anna ; Koruza, Jurij (2020):
Multistep stochastic mechanism of polarization reversal in rhombohedral ferroelectrics.
In: Physical Review B, 102 (6), S. 064107. American Physical Society, ISSN 1098-0121,
DOI: 10.1103/PhysRevB.102.064107,
[Artikel]

Groszewicz, Pedro B. ; Koch, Leonie ; Steiner, Sebastian ; Ayrikyan, Azatuhi ; Webber, Kyle G. ; Frömling, Till ; Albe, Karsten ; Buntkowsky, Gerd (2020):
The fate of aluminium in (Na,Bi)TiO3-based ionic conductors.
In: Journal of Materials Chemistry A, 8 (35), S. 18188-18197. Royal Society of Chemistry, ISSN 2050-7488,
DOI: 10.1039/D0TA03554H,
[Artikel]

Ghorbani, Elaheh ; Barragan-Yani, Daniel ; Albe, Karsten (2020):
Towards intermediate-band photovoltaic absorbers: theoretical insights on the incorporation of Ti and Nb in In2S3.
In: npj Computational Materials, 6 (93), S. 1-9. Springer Nature, ISSN 2057-3960,
DOI: 10.1038/s41524-020-00350-2,
[Artikel]

Utt, Daniel ; Stukowski, Alexander ; Ghazisaeidi, Maryam (2020):
The effect of solute cloud formation on the second order pyramidal to basal transition of 〈c+a〉 edge dislocations in Mg-Y solid solutions.
In: Scripta Materialia, 182, S. 53-56. ISSN 13596462,
DOI: 10.1016/j.scriptamat.2020.02.033,
[Artikel]

Kottke, Josua ; Utt, Daniel ; Laurent-Brocq, Mathilde ; Fareed, Adnan ; Gaertner, Daniel ; Perrière, Loïc ; Rogal, Łukasz ; Stukowski, Alexander ; Albe, Karsten ; Divinski, Sergiy V. ; Wilde, Gerhard (2020):
Experimental and theoretical study of tracer diffusion in a series of (CoCrFeMn)100−xNi alloys.
In: Acta Materialia, 194, S. 236-248. Elsevier, ISSN 13596454,
DOI: 10.1016/j.actamat.2020.05.037,
[Artikel]

Nowroozi, Mohammad Ali ; Wissel, Kerstin ; Donzelli, Manuel ; Hosseinpourkahvaz, Niloofar ; Plana-Ruiz, Sergi ; Kolb, Ute ; Schoch, Roland ; Bauer, Matthias ; Malik, Ali Muhammad ; Rohrer, Jochen ; Ivlev, Sergei ; Kraus, Florian ; Clemens, Oliver (2020):
High cycle life all-solid-state fluoride ion battery with La2NiO4+d high voltage cathode.
In: Communications Materials, 1 (1), ISSN 2662-4443,
DOI: 10.1038/s43246-020-0030-5,
[Artikel]

Thiel, F. ; Utt, D. ; Kauffmann, A. ; Nielsch, K. ; Albe, K. ; Heilmaier, M. ; Freudenberger, J. (2020):
Breakdown of Varvenne scaling in (AuNiPdPt)1−xCu high-entropy alloys.
181, In: Scripta Materialia, S. 15-18. ISSN 13596462,
DOI: 10.1016/j.scriptamat.2020.02.007,
[Artikel]

Moitzi, F. ; Şopu, D. ; Holec, D. ; Perera, D. ; Mousseau, N. ; Eckert, J. (2020):
Chemical bonding effects on the brittle-to-ductile transition in metallic glasses.
In: Acta Materialia, 188, S. 273-281. ISSN 13596454,
DOI: 10.1016/j.actamat.2020.02.002,
[Artikel]

Nandam, Sree Harsha ; Adjaoud, Omar ; Schwaiger, Ruth ; Ivanisenko, Yulia ; Chellali, Mohammed Reda ; Wang, Di ; Albe, Karsten ; Hahn, Horst (2020):
Influence of topological structure and chemical segregation on the thermal and mechanical properties of Pd-Si nanoglasses.
In: Acta Materialia, Elsevier Ltd., ISSN 13596454,
DOI: 10.1016/j.actamat.2020.03.021,
[Artikel]

Li, Chen ; Sanli, Ekin Simsek ; Barragan-Yani, Daniel ; Stange, Helena ; Heinemann, Marc-Daniel ; Greiner, Dieter ; Sigle, Wilfried ; Mainz, Roland ; Albe, Karsten ; Abou-Ras, Daniel ; van Aken, Peter A. (2020):
Secondary-Phase-Assisted Grain Boundary Migration in CuInSe2.
In: Physical Review Letters, 124 (9), S. 095702. American Physical Society, ISSN 0031-9007,
DOI: 10.1103/PhysRevLett.124.095702,
[Artikel]

Utt, Daniel ; Stukowski, Alexander ; Albe, Karsten (2020):
Grain boundary structure and mobility in high-entropy alloys: A comparative molecular dynamics study on a Σ11 symmetrical tilt grain boundary in face-centered cubic CuNiCoFe.
In: Acta Materialia, 186, S. 11-19. Elsevier Ltd., ISSN 13596454,
DOI: 10.1016/j.actamat.2019.12.031,
[Artikel]

Thiel, F. ; Geissler, D. ; Nielsch, K. ; Kauffmann, A. ; Seils, S. ; Heilmaier, M. ; Utt, D. ; Albe, K. ; Motylenko, M. ; Rafaja, D. ; Freudenberger, J. (2020):
Origins of strength and plasticity in the precious metal based high-entropy alloy AuCuNiPdPt.
In: Acta Materialia, 185, S. 400-411. Elsevier Ltd., ISSN 13596454,
DOI: 10.1016/j.actamat.2019.12.020,
[Artikel]

Wissel, Kerstin ; Malik, Ali Muhammad ; Vasala, Sami ; Plana-Ruiz, Sergi ; Kolb, Ute ; Slater, Peter R. ; da Silva, Ivan ; Alff, Lambert ; Rohrer, Jochen ; Clemens, Oliver (2020):
Topochemical Reduction of La2NiO3F2: The First Ni-Based Ruddlesden–Popper n = 1 T′-Type Structure and the Impact of Reduction on Magnetic Ordering.
In: Chemistry of Materials, 32 (7), S. 3160-3179. ACS Publications, ISSN 0897-4756,
DOI: 10.1021/acs.chemmater.0c00193,
[Artikel]

Vorotiahin, Ivan S. ; Morozovska, Anna N. ; Genenko, Yuri A. (2020):
Hierarchy of domain reconstruction processes due to charged defect migration in acceptor doped ferroelectrics.
184, In: Acta Materialia, 2020, S. 267-283. Elsevier, ISSN 13596454, e-ISSN 1873-2453,
DOI: 10.1016/j.actamat.2019.11.048,
[Artikel]

Ghorbani, Elaheh (2020):
On efficiency of earth-abundant chalcogenide photovoltaic materials buffered with CdS: The limiting effect of band alignment.
In: Journal of Physics: Energy, S. 1-7. IOP Publishing Ltd., ISSN 2515-7655,
DOI: 10.1088/2515-7655/ab6942,
[Artikel]

Tran, Minh Hai ; Malik, Ali Muhammad ; Dürrschnabel, Michael ; Regoutz, Anna ; Thakur, Pardeep ; Lee, Tien-Lin ; Perera, Delwin ; Molina-Luna, Leopoldo ; Albe, Karsten ; Rohrer, Jochen ; Birkel, Christina S. (2020):
Experimental and theoretical investigation of the chemical exfoliation of Cr-based MAX phase particles.
In: Dalton Transactions, 49 (35), S. 12215-12221. ISSN 1477-9226,
DOI: 10.1039/D0DT01448F,
[Artikel]

2019

Gautam, Ajay ; Sadowski, Marcel ; Prinz, Nils ; Eickhoff, Henrik ; Minafra, Nicolò ; Ghidiu, Michael ; Culver, Sean P. ; Albe, Karsten ; Fässler, Thomas F. ; Zobel, Mirijam ; Zeier, Wolfgang G. (2019):
Rapid Crystallization and Kinetic Freezing of Site-Disorder in the Lithium Superionic Argyrodite Li6PS5Br.
31, In: Chemistry of Materials, 2019 (24), S. 10178-10185. American Chemical Society, ISSN 0897-4756,
DOI: 10.1021/acs.chemmater.9b03852,
[Artikel]

Sopu, D. ; Scudino, S. ; Bian, X. L. ; Gammer, C. ; Eckert, J. (2019):
Atomic-scale origin of shear band multiplication in heterogeneous metallic glasses.
178, In: Scripta Materialia, 2020, S. 57-61. Elsevier Ltd., ISSN 13596462,
DOI: 10.1016/j.scriptamat.2019.11.006,
[Artikel]

Kalcher, Constanze ; Brink, Tobias ; Rohrer, Jochen ; Stukowski, Alexander ; Albe, Karsten (2019):
Elastostatic loading of metallic glass-crystal nanocomposites: Relationship of creep rate and interface energy.
In: Physical Review Materials, 3 (93605), S. 1-9. American Physical Society, ISSN 2475-9953,
DOI: 10.1103/PhysRevMaterials.3.093605,
[Artikel]

Mock, Markus ; Stein, Peter ; Hin, Celine ; Albe, Karsten (2019):
Modeling the influence of strain fields around precipitates on defect equilibria and kinetics under irradiation in ODS steels: A multi scale approach.
In: Journal of Nuclear Materials, 527, S. 151807. Elsevier, ISSN 00223115,
DOI: 10.1016/j.jnucmat.2019.151807,
[Artikel]

Zieglowski, Mareike ; Trosien, Simon ; Rohrer, Jochen ; Mehlhase, Sabrina ; Weber, Simone ; Bartels, Kerstin ; Siegert, Gregor ; Trellenkamp, Taina ; Albe, Karsten ; Biesalski, Markus (2019):
Reactivity of Isocyanate-Functionalized Lignins: A Key Factor for the Preparation of Lignin-Based Polyurethanes.
In: Frontiers in Chemistry, 7, ISSN 2296-2646,
DOI: 10.3389/fchem.2019.00562,
[Artikel]

Ghorbani, Elaheh ; Erhart, Paul ; Albe, Karsten (2019):
Energy level alignment of Cu(In,Ga)(S,Se)2 absorber compounds with In2S3, NaIn5S8, and CuIn5S8 Cd-free buffer materials.
In: Physical Review Materials, 3 (7), S. 075401-1. American Physical Society, ISSN 2475-9953,
DOI: 10.1103/PhysRevMaterials.3.075401,
[Artikel]

Khachaturyan, R. ; Schultheiß, Jan ; Koruza, Jurij ; Genenko, Yuri A. (2019):
Stochastic model of dispersive multi-step polarization switching in ferroelectrics due to spatial electric field distribution.
In: Applied Physics Letters, 114 (22), S. 222902(1)-222902(5). AIP Publishing, ISSN 0003-6951,
DOI: 10.1063/1.5099235,
[Artikel]

Yang, Xiaofei ; Gao, Xuejie ; Sun, Qian ; Panahian Jand, Sara ; Yu, Ying ; Zhao, Yang ; Li, Xia ; Adair, Keegan ; Kuo, Liang‐Yin ; Rohrer, Jochen ; Liang, Jianneng ; Lin, Xiaoting ; Mohammad, Norouzi Banis ; Hu, Yongfeng ; Zhang, Hongzhang ; Li, Xianfeng ; Li, Ruying ; Zhang, Huamin ; Kaghazchi, Payam ; Sham, Tsun‐Kong ; Sun, Xueliang (2019):
Promoting the Transformation of Li2S2 to Li2S: Significantly Increasing Utilization of Active Materials for High‐Sulfur‐Loading Li–S Batteries.
In: Advanced Materials, 31 (25), S. 1901220. DOI: 10.1002/adma.201901220,
[Artikel]

Bera, Supriya ; Ramasamy, Parthiban ; Sopu, Daniel ; Sarac, Baran ; Zálešák, Jakub ; Gammer, Christoph ; Stoica, Mihai ; Calin, Mariana ; Eckert, Jürgen (2019):
Tuning the glass forming ability and mechanical properties of Ti-based bulk metallic glasses by Ga additions.
793, In: Journal of Alloys and Compounds, 2019, S. 552-563. ISSN 09258388,
DOI: 10.1016/j.jallcom.2019.04.173,
[Artikel]

Kalcher, Constanze (2019):
Creep of Cu-Zr metallic glasses and metallic glass composites: A molecular dynamics study.
Darmstadt, Technische Universität,
[Dissertation]

Adjaoud, Omar ; Albe, Karsten (2019):
Influence of microstructural features on the plastic deformation behavior of metallic nanoglasses.
In: Acta Materialia, 168, S. 393-400. Pergamon Elsevier Science Ltd, ISSN 13596454,
DOI: 10.1016/j.actamat.2019.02.033,
[Artikel]

Levo, Emil ; Granberg, Fredric ; Utt, Daniel ; Albe, Karsten ; Nordlund, Kai Henrik ; Djurabekova, Flyura (2019):
Radiation stability of nanocrystalline single-phase multicomponent alloys.
In: Journal of Materials Research, 34 (5), S. 854-866. Cambridge University Press, ISSN 0884-2914,
DOI: 10.1557/jmr.2019.19,
[Artikel]

Ghorbani, Elaheh ; Erhart, Paul ; Albe, Karsten (2019):
New insights on the nature of impurity levels in V-doped In2S3: why is it impossible to obtain a metallic intermediate band?
In: Journal of Materials Chemistry A, 7 (13), S. 7745-7751. RSC Publishing, ISSN 2050-7488,
DOI: 10.1039/C9TA01629E,
[Artikel]

Vorotiahin, Ivan (2019):
Domain formation and switching kinetics in thin ferroelectric films conditioned by flexoelectricity, surface screening and chemical strains.
Darmstadt, Technische Universität,
[Dissertation]

Byggmästar, Jesper ; Nagel, Morten ; Albe, Karsten ; Henriksson, Krister Olof Edvin ; Nordlund, Kai Henrik (2019):
Analytical interatomic bond-order potential for simulations of oxygen defects in iron.
In: Journal of Physics: Condensed Matter, 31 (21), S. 215401(1)-215401(11). IOP Publishing, ISSN 0953-8984,
DOI: 10.1088/1361-648X/ab0931,
[Artikel]

Khachaturyan, Ruben (2019):
POLARIZATION SWITCHING KINETICS IN FERROELECTRIC CERAMICS.
Darmstadt, Technische Universität,
[Dissertation]

Kosiba, K. ; Sopu, D. ; Scudino, S. ; Zhang, L. ; Bednarcik, J. ; Pauly, S. (2019):
Modulating heterogeneity and plasticity in bulk metallic glasses: Role of interfaces on shear banding.
119, In: International Journal of Plasticity, 2019, S. 156-170. Elsevier Ltd., ISSN 07496419,
DOI: 10.1016/j.ijplas.2019.03.007,
[Artikel]

Ketov, S. V. ; Ivanov, Yu P. ; Sopu, D. ; Louzguine-Luzgin, D. V. ; Suryanarayana, C. ; Rodin, A. O. ; Schöberl, T. ; Greer, A. L. ; Eckert, J. (2019):
High-resolution transmission electron microscopy investigation of diffusion in metallic glass multilayer films.
1, In: Materials Today Advances, 2019, S. 100004. Elsevier Ltd., ISSN 25900498,
DOI: 10.1016/j.mtadv.2019.01.003,
[Artikel]

Peng, C. X. ; Sopu, D. ; Cheng, Y. ; Song, K. K. ; Wang, S. H. ; Eckert, J. ; Wang, L. (2019):
Deformation behavior of designed dual-phase CuZr metallic glasses.
168, In: Materials & Design, 2019, S. 107662. Elsevier Ltd., ISSN 02641275,
DOI: 10.1016/j.matdes.2019.107662,
[Artikel]

Mock, Markus (2019):
Diffusion of point defects in oxide-dispersion strengthened steels.
Darmstadt, Technische Universität,
[Dissertation]

2018

Wissel, Kerstin ; Dasgupta, Supratik ; Benes, Alexander ; Schoch, Roland ; Bauer, Matthias ; Witte, Ralf ; Fortes, Andrew Dominic ; Erdem, Emre ; Rohrer, Jochen ; Clemens, Oliver (2018):
Developing intercalation based anode materials for fluoride-ion batteries: topochemical reduction of Sr2TiO3F2via a hydride based defluorination process.
In: Journal of Materials Chemistry A, 6 (44), S. 22013-22026. Royal Society of Chemistry, ISSN 2050-7488,
DOI: 10.1039/C8TA01012A,
[Artikel]

Ghorbani, Elaheh ; Albe, Karsten (2018):
Role of oxygen and chlorine impurities in β−In2S3 : A first-principles study.
In: Physical Review B, 98 (20), S. 205201(1-8). ISSN 2469-9950,
DOI: 10.1103/PhysRevB.98.205201,
[Artikel]

Ivanisenko, Yulia ; Kübel, Christian ; Nandam, Sree Harsha ; Wang, Chaomin ; Mu, Xiaoke ; Adjaoud, Omar ; Albe, Karsten ; Hahn, Horst (2018):
Structure and Properties of Nanoglasses.
In: Advanced Engineering Materials, S. 1800404(1-16). WILEY-VCH, ISSN 14381656,
DOI: 10.1002/adem.201800404,
[Artikel]

Perera, Delwin ; Rohrer, Jochen (2018):
Structure sensitivity of electronic transport across graphene grain boundaries.
In: Physical Review B, 98 (15), S. 155432 (1-7). ISSN 2469-9950,
DOI: 10.1103/PhysRevB.98.155432,
[Artikel]

Khachaturyan, R. ; Genenko, Y. A. (2018):
Correlated polarization-switching kinetics in bulk polycrystalline ferroelectrics. II. Impact of crystalline phase symmetries.
In: Physical Review B, 98 (13), S. 134106 (1-14). ISSN 2469-9950,
DOI: 10.1103/PhysRevB.98.134106,
[Artikel]

Stein, Peter ; Moradabadi, Ashkan ; Diehm, P. Manuel ; Xu, Bai-Xiang ; Albe, Karsten (2018):
The influence of anisotropic surface stresses and bulk stresses on defect thermodynamics in LiCoO2 nanoparticles.
In: Acta Materialia, 159, S. 225-240. ISSN 13596454,
DOI: 10.1016/j.actamat.2018.07.046,
[Artikel]

Mock, Markus ; Albe, Karsten (2018):
Modelling of dislocation-solute interaction in ODS steels : analytic bond-order potential for the iron-yttrium system.
In: Journal of Nuclear Materials, 509, S. 102-113. Elsevier, ISSN 0022-3115,
DOI: 10.1016/j.jnucmat.2018.06.026,
[Artikel]

Barragan-Yani, Daniel Antonio (2018):
First-principles study of dislocations in Cu(In,Ga)Se2 solar cell absorbers.
Darmstadt, Technische Universität,
[Dissertation]

Morozovska, Anna N. ; Eliseev, Eugene A. ; Vorotiahin, Ivan S. ; Silibin, Maxim V. ; Kalinin, Sergei V. ; Morozovsky, Nicholas V. (2018):
Control of polarization reversal temperature behavior by surface screening in thin ferroelectric films.
In: Acta Materialia, 160, S. 57-71. ISSN 13596454,
DOI: 10.1016/j.actamat.2018.08.041,
[Artikel]

Ma, Yangbin ; Xu, Bai-Xiang ; Albe, Karsten ; Grünebohm, Anna (2018):
Tailoring the electrocaloric effect by internal bias fields and field protocols.
In: Physical Review Applied, 10 (2), S. 024048. AMER PHYSICAL SOC, ISSN 2331-7019,
DOI: 10.1103/PhysRevApplied.10.024048,
[Artikel]

Stukowski, Alexander Andreoni, Wanda ; Yip, Sidney (Hrsg.) (2018):
Dislocation Analysis Tool for Atomistic Simulations.
In: Handbook of Materials Modeling, S. 1-14, Springer, ISBN 978-3-319-42913-7,
DOI: 10.1007/978-3-319-42913-7,
[Buchkapitel]

Sopu, D. ; Albe, K. ; Eckert, J. (2018):
Metallic glass nanolaminates with shape memory alloys.
In: Acta Materialia, 159, S. 344-351. ISSN 13596454,
DOI: 10.1016/j.actamat.2018.08.034,
[Artikel]

Grünebohm, Anna ; Ma, Yang-Bin ; Marathe, Madhura ; Xu, Bai-Xiang ; Albe, Karsten ; Kalcher, Constanze ; Meyer, Kai-Christian ; Shvartsman, Vladimir V. ; Lupascu, Doru C. ; Ederer, Claude (2018):
On the origin of the inverse electrocaloric effect.
In: Energy Technology, 6 (8), S. 1491-1511. WILEY-VCH Verlag, ISSN 2194-4296,
DOI: 10.1002/ente.201800166,
[Artikel]

Belkofsi, R. ; Adjaoud, O. ; Belabbas, I. (2018):
Pressure induced phase transitions and elastic properties of CaCO3 polymorphs: a density functional theory study.
In: Modelling and Simulation in Materials Science and Engineering, 26 (6), S. 065004. ISSN 0965-0393,
DOI: 10.1088/1361-651X/aacbed,
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Morozovska, Anna N. ; Vorotiahin, Ivan S. ; Fomichov, Yevhen M. ; Scherbakov, Christian M. (2018):
Nanoferroics: State-of-art, gradient-driven couplings and advanced applications (Author’s review).
In: Semiconductor Physics Quantum Electronics and Optoelectronics, 21 (2), S. 139-151. ISSN 15608034,
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Brink, Tobias ; Albe, Karsten (2018):
From metallic glasses to nanocrystals: Molecular dynamics simulations on the crossover from glass-like to grain-boundary-mediated deformation behaviour.
In: Acta Materialia, 156, S. 205-214. Elsevier, ISSN 13596454,
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Goel, Saurav ; Cross, Graham ; Stukowski, Alexander ; Gamsjäger, Ernst ; Beake, Ben ; Agrawal, Anupam (2018):
Designing nanoindentation simulation studies by appropriate indenter choices: Case study on single crystal tungsten.
In: Computational Materials Science, 152, S. 196-210. Elsevier, ISSN 09270256,
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Wissel, Kerstin ; Heldt, Jonas ; Groszewicz, Pedro B. ; Dasgupta, Supratik ; Breitzke, Hergen ; Donzelli, Manuel ; Waidha, Aamir I. ; Fortes, Andrew Dominic ; Rohrer, Jochen ; Slater, Peter R. ; Buntkowsky, Gerd ; Clemens, Oliver (2018):
Topochemical Fluorination of La2NiO4+d: Unprecedented Ordering of Oxide and Fluoride Ions in La2NiO3F2.
In: Inorganic Chemistry, 57 (11), S. 6549-6560. ACS Publications, ISSN 0020-1669,
DOI: 10.1021/acs.inorgchem.8b00661,
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Weyland, Florian ; Bradesko, Andraz ; Ma, Yang-Bin ; Koruza, Jurij ; Xu, Bai-Xiang ; Albe, Karsten ; Rojac, Tadej ; Novak, Nikola (2018):
Impact of polarization dynamics and charged defects on electrocaloric response of ferroelectric Pb(Zr,Ti)O3 ceramics.
In: Energy Technology, 6 (8), S. 1519-1525. WILEY-VCH Verlag, Weinhem, Germany, ISSN 2194-4296,
DOI: 10.1002/ente.201800140,
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Barragan-Yani, D. ; Albe, K. (2018):
Influence of Na and Ga on the electrical properties of perfect 60° dislocations in Cu(In, Ga)Se2 thin-film photovoltaic absorbers.
In: Journal of Applied Physics, 123 (16), S. 165705 (9). ISSN 0021-8979,
DOI: 10.1063/1.5026483,
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Genenko, Yuri A. ; Khachaturyan, R. ; Schultheiß, Jan ; Ossipov, Alexander ; Daniels, John E. ; Koruza, Jurij (2018):
Stochastic multistep polarization switching in ferroelectrics.
In: Physical Review B, 97 (14), S. 144101. American Physical Society, ISSN 1098-0121,
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Nowroozi, Mohammad Ali ; Ivlev, Sergei ; Rohrer, Jochen ; Clemens, Oliver (2018):
La2CoO4: a new intercalation based cathode material for fluoride ion batteries with improved cycling stability.
In: Journal of Materials Chemistry A, 6 (11), S. 4658-4669. Royal Society of Chemistry, ISSN 2050-7488,
DOI: 10.1039/c7ta09427b,
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Ghorbani, Elaheh ; Albe, Karsten (2018):
Intrinsic point defects in β-In2S3 studied by means of hybrid density-functional theory.
In: Journal of Applied Physics, 123 (10), S. 103103 (1-6). American Institute of Physics, ISSN 0021-8979,
DOI: 10.1063/1.5020376,
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Sadowski, Marcel ; Sicolo, Sabrina ; Albe, Karsten (2018):
Defect thermodynamics and interfacial instability of crystalline Li_4P_2S_6.
In: Solid State Ionics, 319, S. 53-60. ISSN 01672738,
DOI: 10.1016/j.ssi.2018.01.047,
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Goel, Saurav ; Stukowski, Alexander (2018):
Comment on “Incipient plasticity of diamond during nanoindentation” by C. Xu, C. Liu and H. Wang, RSC Advances, 2017, 7, 36093.
In: RSC Advances, 8 (10), S. 5136-5137. ISSN 2046-2069,
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Moradabadi, Ashkan ; Kaghazchi, Payam ; Rohrer, Jochen ; Albe, Karsten (2018):
Influence of elastic strain on the thermodynamics and kinetics of lithium vacancy in bulk LiCoO2.
In: Physical Review Materials, 2 (1), S. 015402 (1-9). ISSN 2475-9953,
DOI: 10.1103/PhysRevMaterials.2.015402,
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Sicolo, Sabrina ; Kalcher, Constanze ; Sedlmaier, Stefan J. ; Janek, Jürgen ; Albe, Karsten (2018):
Diffusion mechanism in the superionic conductor Li 4 PS 4 I studied by first-principles calculations.
In: Solid State Ionics, 319, S. 83-91. ISSN 01672738,
DOI: 10.1016/j.ssi.2018.01.046,
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Scudino, Sergio ; Şopu, Daniel (2018):
Strain Distribution Across an Individual Shear Band in Real and Simulated Metallic Glasses.
In: Nano Letters, 18 (2), S. 1221-1227. American Chemical Society, ISSN 1530-6984,
DOI: 10.1021/acs.nanolett.7b04816,
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Eliseev, Eugene A. ; Vorotiahin, Ivan S. ; Fomichov, Yevhen M. ; Glinchuk, Maya D. ; Kalinin, Sergei V. ; Genenko, Yuri A. ; Morozovska, Anna N. (2018):
Defect-driven flexochemical coupling in thin ferroelectric films.
In: Physical Review B, 97 (2), S. 024102(17). ISSN 2469-9950,
DOI: 10.1103/PhysRevB.97.024102,
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Ghorbani, Elaheh ; Albe, Karsten (2018):
Influence of Cu and Na incorporation on the thermodynamic stability and electronic properties of β-In_2S_3.
In: Journal of Materials Chemistry C, 6 (27), S. 7226-7231. Royal Society of Chemistry, ISSN 2050-7526,
DOI: 10.1039/c8tc01341a,
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Yekani, Rana ; Rusak, Evgenia ; Riaz, Adnan ; Breitung, Ben ; Dehm, Simone ; Perera, Delwin ; Rohrer, Jochen ; Rockstuhl, Carsten ; Krupke, Ralph (2018):
Formation of nanocrystalline graphene on germanium.
In: Nanoscale, 10, S. 12156-12162. Royal Society of Chemistry, ISSN 2040-3364,
DOI: 10.1039/C8NR01261J,
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2017

Adjaoud, Omar ; Albe, Karsten (2017):
Microstructure formation of metallic nanoglasses: Insights from molecular dynamics simulations.
In: Acta Materialia, 145, S. 322-330. ISSN 13596454,
DOI: 10.1016/j.actamat.2017.12.014,
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Foroughi, A. ; Ashuri, H. ; Tavakoli, R. ; Stoica, M. ; Şopu, D. ; Eckert, J. (2017):
Structural modification through pressurized sub-Tg annealing of metallic glasses.
In: Journal of Applied Physics, 122 (21), S. 215106. ISSN 0021-8979,
DOI: 10.1063/1.5004058,
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Peng, Chuan-Xiao ; Şopu, Daniel ; Song, Kai-Kai ; Zhang, Zhen-Ting ; Wang, Li ; Eckert, Jürgen (2017):
Bond length deviation in CuZr metallic glasses.
In: Physical Review B, 96 (17), S. 174112 (8). ISSN 2469-9950,
DOI: 10.1103/PhysRevB.96.174112,
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Los, J. H. ; Kroes, J. M. H. ; Albe, K. ; Gordillo, R. M. ; Katsnelson, M. I. ; Fasolino, A. (2017):
Extended Tersoff potential for boron nitride: Energetics and elastic properties of pristine and defective h -BN.
In: Physical Review B, 96 (18), S. 184108-(11). ISSN 2469-9950,
DOI: 10.1103/PhysRevB.96.184108,
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Pforr, Florian ; Meyer, Kai-Christian ; Major, Marton ; Albe, Karsten ; Donner, Wolfgang ; Stuhr, Uwe ; Ivanov, Alexandre (2017):
Relaxation of dynamically disordered tetragonal platelets in the relaxor ferroelectric 0.964Na_1/2Bi_1/2TiO_3−0.036BaTi_O3.
In: Physical Review B, 96 (18), ISSN 2469-9950,
DOI: 10.1103/PhysRevB.96.184107,
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Şopu, D. ; Stukowski, A. ; Stoica, M. ; Scudino, S. (2017):
Atomic-Level Processes of Shear Band Nucleation in Metallic Glasses.
In: Physical Review Letters, 119 (19), S. 195503(1. American Physical Society, ISSN 0031-9007,
DOI: 10.1103/PhysRevLett.119.195503,
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Rohrer, Jochen ; Vrankovic, Dragoljub ; Cupid, Damian ; Riedel, Ralf ; Seifert, Hans J. ; Albe, Karsten ; Graczyk-Zajac, Magdalena (2017):
Si- and Sn-containing SiOCN-based nanocomposites as anode materials for lithium ion batteries: synthesis, thermodynamic characterization and modeling.
In: International Journal of Materials Research, 108 (11), S. 920-932. Carl Hanser Verlag GmbH & Co. KG, ISSN 1862-5282,
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Vrankovic, Dragoljub ; Graczyk-Zajac, Magdalena ; Kalcher, Constanze ; Rohrer, Jochen ; Becker, Malin ; Stabler, Christina ; Trykowski, Grzegorz ; Albe, Karsten ; Riedel, Ralf (2017):
Highly Porous Silicon Embedded in a Ceramic Matrix: A Stable High-Capacity Electrode for Li-Ion Batteries.
In: ACS Nano, 11 (11), S. 11409-11416. ACS Publications, ISSN 1936-0851,
DOI: 10.1021/acsnano.7b06031,
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Lepple, Maren ; Rohrer, Jochen ; Adam, Robert ; Cupid, Damian M. ; Rafaja, David ; Albe, Karsten ; Seifert, Hans J. (2017):
Thermochemical stability of Li–Cu–O ternary compounds stable at room temperature analyzed by experimental and theoretical methods.
In: International Journal of Materials Research, 108 (11), S. 959-970. ISSN 1862-5282,
DOI: 10.3139/146.111560,
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Zepeda-Ruiz, Luis A. ; Stukowski, Alexander ; Oppelstrup, Tomas ; Bulatov, Vasily V. (2017):
Probing the limits of metal plasticity with molecular dynamics simulations.
In: Nature, 550, S. 492-495. ISSN 0028-0836,
DOI: 10.1038/nature23472,
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Fingerle, Mathias ; Buchheit, Roman ; Sicolo, Sabrina ; Albe, Karsten ; Hausbrand, René (2017):
Reaction and Space Charge Layer Formation at the LiCoO2–LiPON Interface: Insights on Defect Formation and Ion Energy Level Alignment by a Combined Surface Science–Simulation Approach.
In: Chemistry of Materials, 29 (18), S. 7675-7685. ACS Publications, ISSN 0897-4756,
DOI: 10.1021/acs.chemmater.7b00890,
[Artikel]

Utt, Daniel Thomas (2017):
Atomistic Simulation of Grain Boundary Effects in a high Entrophy Alloy.
Darmstadt, TU Darmstadt, [Masterarbeit]

Meyer, Kai-Christian ; Koch, Leonie ; Albe, Karsten (2017):
Phase transformations in the relaxor Na_1/2 Bi_1/2 TiO_3 studied by means of density functional theory calculations.
In: Journal of the American Ceramic Society, 101 (1), S. 472-482. ISSN 00027820,
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Kalcher, Constanze ; Brink, Tobias ; Rohrer, Jochen ; Stukowski, Alexander ; Albe, Karsten (2017):
Interface-controlled creep in metallic glass composites.
In: Acta Materialia, 141, S. 251-260. ISSN 13596454,
DOI: 10.1016/j.actamat.2017.08.058,
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Koch, Leonie ; Granberg, Fredric ; Brink, Tobias ; Utt, Daniel ; Albe, Karsten ; Djurabekova, Flyura ; Nordlund, Kai (2017):
Local segregation versus irradiation effects in high-entropy alloys: Steady-state conditions in a driven system.
In: Journal of Applied Physics, 122 (10), S. 105106 (1-10). ISSN 0021-8979,
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Sadowski, Marcel (2017):
Ab-initio calculations of structure and properties of lithium thiophosphates (V2).
Darmstadt, TU Darmstadt, [Masterarbeit]

Khachaturyan, Ruben ; Wehner, Jens ; Genenko, Yuri A. (2017):
Correlated polarization-switching kinetics in bulk polycrystalline ferroelectrics: A self-consistent mesoscopic switching model.
In: Physical Review B, 96 (5), S. 054113 (1--10). ISSN 2469-9950,
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Kalcher, Constanze ; Adjaoud, Omar ; Rohrer, Jochen ; Stukowski, Alexander ; Albe, Karsten (2017):
Reinforcement of nanoglasses by interface strengthening.
In: Scripta Materialia, 141, S. 115-119. ISSN 13596462,
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Koch, Leonie ; Steiner, Sebastian ; Meyer, Kai-Christian ; Seo, In-Tae ; Albe, Karsten ; Frömling, Till (2017):
Ionic conductivity of acceptor doped sodium bismuth titanate: influence of dopants, phase transitions and defect associates.
In: Journal of Materials Chemistry C, 5 (35), S. 8958-8965. ISSN 2050-7526,
DOI: 10.1039/C7TC03031B,
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Azim, M.A. ; Gorr, B. ; Christ, H.-J. ; Lenchuk, O. ; Albe, K. ; Schliephake, D. ; Heilmaier, M. (2017):
Effect of Ti content and nitrogen on the high-temperature oxidation behavior of (Mo,Ti) 5 Si 3.
In: Intermetallics, 90, S. 103-112. ISSN 09669795,
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Bergmann, S. ; Albe, K. ; Flegel, E. ; Barragan-Yani, D. A. ; Wagner, B. (2017):
Anisotropic solid–liquid interface kinetics in silicon: an atomistically informed phase-field model.
In: Modelling and Simulation in Materials Science and Engineering, 25 (6), S. 065015-(1. ISSN 0965-0393,
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Mock, Markus ; Albe, Karsten (2017):
Diffusion of yttrium in bcc-iron studied by kinetic Monte Carlo simulations.
In: Journal of Nuclear Materials, 494, S. 157-164. Elsevier, ISSN 00223115,
DOI: 10.1016/j.jnucmat.2017.07.021,
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Vorotiahin, Ivan S. ; Eliseev, Eugene A. ; Li, Qian ; Kalinin, Sergei V. ; Genenko, Yuri A. ; Morozovska, Anna N. (2017):
Tuning the polar states of ferroelectric films via surface charges and flexoelectricity.
In: Acta Materialia, 137, S. 85-92. ISSN 13596454,
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Ranecky, S. T. ; Watanabe, H. ; Ogawa, J. ; Oka, T. ; Gölden, D. ; Alff, L. ; Genenko, Y. A. (2017):
Experimental and theoretical study of AC losses in variable asymmetrical magnetic environments.
In: Superconductor Science and Technology, 30 (8), S. 085005. IOP Publishing, ISSN 0953-2048,
DOI: 10.1088/1361-6668/aa73bc,
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Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten (2017):
Cohesive strength of zirconia/molybdenum interfaces and grain boundaries in molybdenum: A comparative study.
In: Acta Materialia, ISSN 13596454,
[Artikel]

Perera, Delwin (2017):
Influence of hydrogen on the electronic structure of grain boundaries in graphene.
Darmstadt, TU Darmstadt, [Masterarbeit]

Simsek Sanli, E. ; Barragan-Yani, D. ; Ramasse, Q. M. ; Albe, K. ; Mainz, R. ; Abou-Ras, D. ; Weber, A. ; Kleebe, Hans-Joachim ; van Aken, Peter A. (2017):
Point defect segregation and its role in the detrimental nature of Frank partials in Cu(In,Ga)Se_2 thin-film absorbers.
In: Physical Review B, 95 (19), S. 195209 (6). ISSN 2469-9950,
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Stukowski, Alexander ; Fransson, Erik ; Mock, Markus ; Erhart, Paul (2017):
Atomicrex—a general purpose tool for the construction of atomic interaction models.
In: Modelling and Simulation in Materials Science and Engineering, 25 (5), S. 055003 (1-9). ISSN 0965-0393,
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Sicolo, Sabrina ; Fingerle, Mathias ; Hausbrand, René ; Albe, Karsten (2017):
Interfacial instability of amorphous LiPON against lithium: A combined Density Functional Theory and spectroscopic study.
In: Journal of Power Sources, 354, S. 124-133. ISSN 03787753,
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Khachaturyan, R. ; Zhukov, Sergey ; Schultheiß, Jan ; Galassi, C. ; Reimuth, C. ; Koruza, Jurij ; Seggern, Heinz von ; Genenko, Yuri A. (2017):
Polarization-switching dynamics in bulk ferroelectrics with isometric and oriented anisometric pores.
In: Journal of Physics D: Applied Physics, 50, S. 045303 (1--14). IOP Publishing, ISSN 0022-3727,
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Ngô, B.-N. D. ; Roschning, B. ; Albe, K. ; Weissmüller, J. ; Markmann, J. (2017):
On the origin of the anomalous compliance of dealloying-derived nanoporous gold.
In: Scripta Materialia, 130, S. 74-77. ISSN 13596462,
[Artikel]

Lenchuk, Olena (2017):
DENSITY-FUNCTIONAL THEORY CALCULATIONS OF SOLUTES IN MOLYBDENUM GRAIN BOUNDARIES.
Darmstadt, Technische Universität,
[Dissertation]

Barragan-Yani, Daniel ; Albe, Karsten (2017):
Atomic and electronic structure of perfect dislocations in the solar absorber materials CuInSe_2 and CuGaSe_2 studied by first-principles calculations.
In: Physical Review B, 95 (11), S. 115203(11). ISSN 2469-9950,
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Nowroozi, Mohammad Ali ; Wissel, Kerstin ; Rohrer, Jochen ; Munnangi, Anji Reddy ; Clemens, Oliver (2017):
LaSrMnO4: Reversible Electrochemical Intercalation of Fluoride Ions in the Context of Fluoride Ion Batteries.
In: Chemistry of Materials, 29 (8), S. 3441-3453. ACS Publications, ISSN 0897-4756,
DOI: 10.1021/acs.chemmater.6b05075,
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Meyer, Kai-Christian ; Albe, Karsten (2017):
Influence of phase transitions and defect associates on the oxygen migration in the ion conductor Na_1/2Bi_1/2TiO_3.
In: J. Mater. Chem. A, 5 (9), S. 4368-4375. ISSN 2050-7488,
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Li, Tao ; Sharma, Pankaj ; Lipatov, Alexey ; Lee, Hyungwoo ; Lee, Jung-Woo ; Zhuravlev, Mikhail Y. ; Paudel, Tula R. ; Genenko, Yuri A. ; Eom, Chang-Beom ; Tsymbal, Evgeny Y. ; Sinitskii, Alexander ; Gruverman, Alexei (2017):
Polarization-Mediated Modulation of Electronic and Transport Properties of Hybrid MoS_2–BaTiO_3–SrRuO_3 Tunnel Junctions.
In: Nano Letters, 17 (2), S. 922-927. ISSN 1530-6984,
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Ma, Yang-Bin ; Molin, Christian ; Shvartsman, Vladimir V. ; Gebhardt, Sylvia ; Lupascu, Doru C. ; Albe, Karsten ; Xu, Bai-Xiang (2017):
State transition and electrocaloric effect of BaZr_xTi_1-xO_3: Simulation and experiment.
In: J. Appl. Phys., 121 (2), S. 024103. American Institute of Physics, ISSN 0021-8979,
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Vorotiahin, Ivan S. ; Morozovska, Anna N. ; Eliseev, Eugene A. ; Genenko, Yuri A. (2017):
Flexocoupling impact on the kinetics of polarization reversal.
In: Physical Review B, 95 (1), S. 014104 (1. ISSN 2469-9950,
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Brink, Tobias (2017):
Heterogeneities in Metallic Glasses: Atomistic Computer Simulations on the Structure and Mechanical Properties of Copper–Zirconium Alloys and Composites.
Darmstadt, Technische Universität Darmstadt,
[Dissertation]

Meyer, Kai-Christian (2017):
Phase Transformation Kinetics and Oxygen Transport in the Relaxor Ferroelectric Na1/2Bi1/2TiO3 studied by First-Principles Calculations.
Darmstadt, Technische Universität,
[Dissertation]

2016

Brink, Tobias ; Koch, Leonie ; Albe, Karsten (2016):
Structural origins of the boson peak in metals: From high-entropy alloys to metallic glasses.
In: Physical Review B, 94 (22), S. 224203(1. ISSN 2469-9950,
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Wagner, Johannes ; Adjaoud, Omar ; Marquardt, Katharina ; Jahn, Sandro (2016):
Anisotropy of self-diffusion in forsterite grain boundaries derived from molecular dynamics simulations.
In: Contributions to Mineralogy and Petrology, 171 (12), S. 1-9. ISSN 0010-7999,
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Dietrich, Christian ; Sadowski, Marcel ; Sicolo, Sabrina ; Weber, Dominik A. ; Sedlmaier, Stefan J. ; Weldert, Kai S. ; Indris, Sylvio ; Albe, Karsten ; Janek, Jürgen ; Zeier, Wolfgang G. (2016):
Local Structural Investigations, Defect Formation, and Ionic Conductivity of the Lithium Ionic Conductor Li_4P_2S_6.
In: Chemistry of Materials, 28 (23), S. 8764-8773. ISSN 0897-4756,
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Clemens, Oliver ; Rohrer, Jochen ; Nénert, Gwilherm (2016):
Magnetic structures of the low temperature phase of Mn3(VO4)2– towards understanding magnetic ordering between adjacent Kagomé layers.
In: Dalton Trans., 45 (1), S. 156-171. Royal Society of Chemistry, ISSN 1477-9226,
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Javaid, Farhan ; Stukowski, Alexander ; Durst, Karsten (2016):
3D Dislocation Structure Evolution in Strontium Titanate: Spherical Indentation Experiments and MD Simulations.
In: Journal of the American Ceramic Society, 100 (3), S. 1134-1145. ISSN 00027820,
DOI: 10.1111/jace.14626,
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Morozovska, Anna N. ; Eliseev, Eugene A. ; Genenko, Yuri A. ; Vorotiahin, Ivan S. ; Silibin, Maxim V. ; Cao, Ye ; Kim, Yunseok ; Glinchuk, Maya D. ; Kalinin, Sergei V. (2016):
Flexocoupling impact on size effects of piezoresponse and conductance in mixed-type ferroelectric semiconductors under applied pressure.
In: Physical Review B, 94 (17), S. 174101(1. ISSN 2469-9950,
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Ma, Yang-Bin ; Grünebohm, Anna ; Meyer, Kai-Christian ; Albe, Karsten ; Xu, Bai-Xiang (2016):
Positive and negative electrocaloric effect in BaTiO3 in the presence of defect dipoles.
In: Physical Review B, 94 (9), S. 094113. ISSN 2469-9950,
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Ma, Yang-Bin ; Novak, Nikola ; Koruza, Jurij ; Yang, Tongqing ; Albe, Karsten ; Xu, Bai-Xiang (2016):
Enhanced electrocaloric cooling in ferroelectric single crystals by electric field reversal.
In: Physical Review B, 94 (10), S. 100104 (1. APS Publishing, ISSN 2469-9950,
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Sicolo, Sabrina ; Albe, Karsten (2016):
First-principles calculations on structure and properties of amorphous Li5P4O8N3 (LiPON).
In: Journal of Power Sources, 331, S. 382-390. ISSN 03787753,
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Stukowski, Alexander (2016):
Visualization and Analysis Strategies for Atomistic Simulations.
245, In: Multiscale Materials Modeling for Nanomechanics, S. 317-336, Springer International Publishing, ISBN 978-3-319-33478-3,
[Buchkapitel]

Peña-Roche, J. ; Genenko, Y. A. ; Badía-Majós, A. (2016):
Magnetic invisibility of the magnetically coated type-II superconductor in partially penetrated state.
In: Applied Physics Letters, 109 (9), S. 092601 (1. ISSN 0003-6951,
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Groszewicz, Pedro B. ; Gröting, Melanie ; Breitzke, Hergen ; Jo, Wook ; Albe, Karsten ; Buntkowsky, Gerd ; Rödel, Jürgen (2016):
Reconciling Local Structure Disorder and the Relaxor State in (Bi1/2Na1/2)TiO3-BaTiO3.
In: Scientific Reports, 6, S. 31739 (1-11). ISSN 2045-2322,
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Zhukov, S. ; Glaum, Julia ; Kungl, Hans ; Sapper, Eva ; Dittmer, Robert ; Genenko, Yuri A. ; Seggern, Heinz von (2016):
Fatigue effect on polarization switching dynamics in polycrystalline bulk ferroelectrics.
In: Journal of Applied Physics, 120 (6), S. 064103-1. ISSN 0021-8979,
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Moradabadi, Ashkan ; Kaghazchi, Payam (2016):
Thermodynamics and kinetics of defects in Li2S.
In: Applied Physics Letters, 108 (21), S. 213906. ISSN 0003-6951,
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Adjaoud, Omar ; Albe, Karsten (2016):
Interfaces and interphases in nanoglasses: Surface segregation effects and their implications on structural properties.
In: Acta Materialia, 113, S. 284-292. ISSN 13596454,
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Zhang, R. F. ; Beyerlein, I. J. ; Zheng, S. J. ; Zhang, S. H. ; Stukowski, A. ; Germann, T. C. (2016):
Manipulating dislocation nucleation and shear resistance of bimetal interfaces by atomic steps.
In: Acta Materialia, 113, S. 194-205. ISSN 13596454,
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Brink, Tobias ; Peterlechner, Martin ; Rösner, Harald ; Albe, Karsten ; Wilde, Gerhard (2016):
Influence of Crystalline Nanoprecipitates on Shear-Band Propagation in Cu-Zr-Based Metallic Glasses.
In: Physical Review Applied, 5 (5), S. 054005-(1. ISSN 2331-7019,
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Gassmann, Jürgen ; Yampolskii, Sergey V. ; Genenko, Yuri A. ; Reusch, Thilo C.G. ; Klein, Andreas (2016):
Functional Interfaces for Transparent Organic Electronic Devices: Consistent Description of Charge Injection by Combining In Situ XPS and Current Voltage Measurements with Self-Consistent Modeling.
In: The Journal of Physical Chemistry C, 120 (19), S. 10466-10475. ISSN 1932-7447,
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Zhang, Zhibo ; Stukowski, Alexander ; Urbassek, Herbert M. (2016):
Interplay of dislocation-based plasticity and phase transformation during Si nanoindentation.
In: Computational Materials Science, 119, S. 82-89. ISSN 09270256,
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Abou-Ras, Daniel ; Schmidt, Sebastian S. ; Schäfer, Norbert ; Kavalakkatt, Jaison ; Rissom, Thorsten ; Unold, Thomas ; Kirchartz, Thomas ; Simsek Sanli, Ekin ; van Aken, Peter A. ; Ramasse, Quentin M. ; Kleebe, Hans-Joachim ; Azulay, Doron ; Balberg, Isaac ; Millo, Oded ; Cojocaru-Mirédin, Oana ; Barragan-Yani, Daniel ; Albe, Karsten ; Haarstrich, Jakob ; Ronning, Carsten (2016):
Compositional and electrical properties of line and planar defects in Cu(In,Ga)Se2thin films for solar cells - a review.
In: physica status solidi (RRL) - Rapid Research Letters, 10 (5), S. 363-375. ISSN 18626254, e-ISSN 1862-6270,
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Trushin, O. ; Maras, E. ; Stukowski, A. ; Granato, E. ; Ying, S. C. ; Jónsson, H. ; Ala-Nissila, T. (2016):
Minimum energy path for the nucleation of misfit dislocations in Ge/Si(0 0 1) heteroepitaxy.
In: Modelling and Simulation in Materials Science and Engineering, 24 (3), S. 035007. IOP Publishing, ISSN 0965-0393,
[Artikel]

Mackenchery, Karoon ; Valisetty, Ramakrishna R. ; Namburu, Raju R. ; Stukowski, Alexander ; Rajendran, Arunachalam M. ; Dongare, Avinash M. (2016):
Dislocation evolution and peak spall strengths in single crystal and nanocrystalline Cu.
In: Journal of Applied Physics, 119 (4), S. 044301-1. ISSN 0021-8979,
[Artikel]

Goel, Saurav ; Kovalchenko, Andrii ; Stukowski, Alexander ; Cross, Graham (2016):
Influence of microstructure on the cutting behaviour of silicon.
In: Acta Materialia, 105, S. Acta Materialia 105 (2016) (464-478). ISSN 13596454,
[Artikel]

Zhukov, Sergey ; Genenko, Yuri A. ; Koruza, Jurij ; Schultheiß, Jan ; von Seggern, Heinz ; Sakamoto, Wataru ; Ichikawa, Hiroki ; Murata, Tatsuro ; Hayashi, Koichiro ; Yogo, Toshinobu (2016):
Effect of texturing on polarization switching dynamics in ferroelectric ceramics.
In: Applied Physics Letters, 108 (1), S. 012907. American Institute of Physics, Melville, NY, USA, ISSN 0003-6951,
DOI: 10.1063/1.4939684,
[Artikel]

Hang, Tian ; Glaum, Julia ; Genenko, Yuri A. ; Phung, Toan ; Hoffman, Mark (2016):
Investigation of partial discharge in piezoelectric ceramics.
In: Acta Materialia, 102, S. 284-291. ISSN 13596454,
[Artikel]

2015

Koch, Leonie (2015):
Computer simulations of ordering effects and dislocation structures in high entropy alloys.
Darmstadt, TU Darmstadt, [Masterarbeit]

Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten (2015):
Atomistic modelling of zirconium and silicon segregation at twist and tilt grain boundaries in molybdenum.
In: Journal of Materials Science, 51, S. 1873-1881. ISSN 0022-2461,
[Artikel]

Zhukov, Sergey ; Acosta, Matias ; Genenko, Yuri A. ; von Seggern, Heinz (2015):
Polarization dynamics variation across the temperature- and composition-driven phase transitions in the lead-free Ba(Zr0.2Ti0.8)O3−x(Ba0.7Ca0.3)TiO3 ferroelectrics.
In: Journal of Applied Physics, 118 (13), S. 134104(1. ISSN 0021-8979,
[Artikel]

Bhat, S. ; Wiehl, L. ; Molina-Luna, Leopoldo ; Mugnaioli, Enrico ; Lauterbach, Stefan ; Sicolo, S. ; Kroll, P. ; Duerrschnabel, Michael ; Nishiyama, N. ; Kolb, Ute ; Albe, K. ; Kleebe, Hans-Joachim ; Riedel, Ralf (2015):
High Pressure Synthesis of Novel Boron Oxynitride ‘B6N4O3’ with Sphalerite Type Structure.
In: Chemistry of Materials, 27 (17), S. 5907-5914. American Chemical Society, ISSN 1520-5002,
DOI: 10.1021/acs.chemmater.5b01706,
[Artikel]

Bhat, Shrikant ; Wiehl, Leonore ; Molina-Luna, Leopoldo ; Mugnaioli, Enrico ; Lauterbach, Stefan ; Sicolo, Sabrina ; Kroll, Peter ; Duerrschnabel, Michael ; Nishiyama, Norimasa ; Kolb, Ute ; Albe, Karsten ; Kleebe, Hans-Joachim ; Riedel, Ralf (2015):
High-Pressure Synthesis of Novel Boron Oxynitride B6N4O3 with Sphalerite Type Structure.
In: Chemistry of Materials, 27 (17), S. 5907-5914. ACS Publications, ISSN 0897-4756,
[Artikel]

Ma, Yang-Bin ; Albe, Karsten ; Xu, Bai-Xiang (2015):
Monte Carlo simulations of the electrocaloric effect in relaxor ferroelectrics.
In: IEEE Proceedings of the 2015 IEEE International Symposium on Application of Ferroelectrics (ISAF),
[Konferenzveröffentlichung]

Hörmann, Nicolas G. ; Gross, Axel ; Rohrer, Jochen ; Kaghazchi, Payam (2015):
Stabilization of the γ-Sn phase in tin nanoparticles and nanowires.
In: Applied Physics Letters, 107 (12), S. 123101107 , 123101(1. ISSN 0003-6951,
[Artikel]

Perera, Delwin (2015):
Density functional theory calculations on tilt grain boundaries in graphene.
Darmstadt, TU Darmstadt, [Bachelorarbeit]

Meyer, Kai-Christian ; Gröting, Melanie ; Albe, Karsten (2015):
Octahedral tilt transitions in the relaxor ferroelectric Na1/2Bi1/2TiO3.
In: Journal of Solid State Chemistry, 227, S. 117-122. ISSN 00224596,
[Artikel]

Genenko, Yuri A. ; Rauh, Hermann ; Kurdi, Samer (2015):
Finite-element simulations of hysteretic alternating current losses in a magnetically coated superconducting tubular wire subject to an oscillating transverse magnetic field.
In: Journal of Applied Physics, 117 (24), S. 243909(1-6). ISSN 0021-8979,
[Artikel]

Erhart, Paul ; Albe, Karsten (2015):
Dopants and dopant–vacancy complexes in tetragonal lead titanate: A systematic first principles study.
In: Computational Materials Science, 103, S. 224-230. Elsevier Science Publishing, ISSN 09270256,
[Artikel]

Rohrer, Jochen ; Moradabadi, Ashkan ; Albe, Karsten ; Kaghazchi, Payam (2015):
On the origin of anisotropic lithiation of silicon.
In: Journal of Power Sources, 293, S. 221-227. Elsevier, ISSN 03787753,
[Artikel]

Ngô, Bao-Nam Dinh ; Stukowski, Alexander ; Mameka, Nadiia ; Markmann, Jürgen ; Albe, Karsten ; Weissmüller, Jörg (2015):
Anomalous compliance and early yielding of nanoporous gold.
In: Acta Materialia, 93, S. 144-155. Elsevier, [Artikel]

Ma, Yang-Bin ; Albe, Karsten ; Xu, Bai-Xiang (2015):
Lattice-based Monte Carlo simulations of the electrocaloric effect in ferroelectrics and relaxor ferroelectrics.
In: Physical Review B, 91 (18), S. 184108(1-13). American Physical Society, [Artikel]

Brink, Tobias ; Şopu, Daniel ; Albe, Karsten (2015):
Solid-state amorphization of Cu nanolayers embedded in aCu64Zr36glass.
In: Physical Review B, 91 (18), S. 184103(1-10). ISSN 1098-0121,
[Artikel]

Şopu, Daniel ; Albe, Karsten (2015):
Influence of grain size and composition, topology and excess free volume on the deformation behavior of Cu–Zr nanoglasses.
In: Beilstein Journal of Nanotechnology, 6, S. 537-545. ISSN 2190-4286,
[Artikel]

Genenko, Yuri A. ; Glaum, Julia ; Hoffmann, Michael J. ; Albe, Karsten (2015):
Mechanisms of aging and fatigue in ferroelectrics.
In: Materials Science and Engineering: B, 192, S. 52-82. Elsevier Science Publishing, ISSN 09215107,
[Artikel]

Gassmann, Andrea ; Yampolskii, Sergey V. ; Klein, Andreas ; Albe, Karsten ; Vilbrandt, Nicole ; Pekkola, Oili ; Genenko, Yuri A. ; Rehahn, Matthias ; von Seggern, Heinz (2015):
Study of electrical fatigue by defect engineering in organic light-emitting diodes.
In: Materials Science and Engineering: B, 192, S. 26-51. ISSN 09215107,
[Artikel]

Hausbrand, René ; Cherkashinin, Gennady ; Ehrenberg, Helmut ; Gröting, Melanie ; Albe, Karsten ; Hess, Christian ; Jaegermann, Wolfram (2015):
Fundamental degradation mechanisms of layered oxide Li-ion battery cathode materials: Methodology, insights and novel approaches.
In: Materials Science and Engineering: B, 192, S. 3-15. ISSN 09215107,
[Artikel]

Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten (2015):
Solubility of zirconium and silicon in molybdenum studied by first-principles calculations.
In: Scripta Materialia, 97, S. 1-4. Elsevier Science Publishing, ISSN 13596462,
[Artikel]

Witte, Wolfram ; Abou-Ras, Daniel ; Albe, Karsten ; Bauer, Gottfried H. ; Bertram, Frank ; Boit, Christian ; Brüggemann, Rudolf ; Christen, Jürgen ; Dietrich, Jens ; Eicke, Axel ; Hariskos, Dimitrios ; Maiberg, Matthias ; Mainz, Roland ; Meessen, Max ; Müller, Mathias ; Neumann, Oliver ; Orgis, Thomas ; Paetel, Stefan ; Pohl, Johan ; Rodriguez-Alvarez, Humberto ; Scheer, Roland ; Schock, Hans-Werner ; Unold, Thomas ; Weber, Alfons ; Powalla, Michael (2015):
Gallium gradients in Cu(In,Ga)Se2 thin-film solar cells.
In: Progress in Photovoltaics: Research and Applications, 23, S. 717-733. John Wiley & Sons, Ltd, ISSN 10627995,
[Artikel]

2014

Avchaciov, K. A. ; Ritter, Y. ; Djurabekova, F. ; Nordlund, K. ; Albe, K. (2014):
Effect of ion irradiation on structural properties of Cu64Zr36 metallic glass.
In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 341, S. 22-26. Elsevier Science Publishing, ISSN 0168583X,
[Artikel]

Stukowski, Alexander (2014):
A triangulation-based method to identify dislocations in atomistic models.
In: Journal of the Mechanics and Physics of Solids, 70, S. 314-319. Elsevier Science Publishing, ISSN 00225096,
[Artikel]

Ruestes, C. J. ; Stukowski, A. ; Tang, Y. ; Tramontina, D. R. ; Erhart, P. ; Remington, B. A. ; Urbassek, H. M. ; Meyers, M. A. ; Bringa, E. M. (2014):
Atomistic simulation of tantalum nanoindentation: Effects of indenter diameter, penetration velocity, and interatomic potentials on defect mechanisms and evolution.
In: Materials Science and Engineering: A, 613, S. 390-403. Elsevier Science Publishing, ISSN 09215093,
[Artikel]

Flegel, Elke (2014):
Molecular Dynamics Simulations of Liquid Phase Crystallized Silicon.
TU Darmstadt, [Masterarbeit]

Nikolaenko, Y. M. ; Kuzovlev, Y. E. ; Medvedev, Y. V. ; Mezin, N. I. ; Fasel, C. ; Gurlo, A. ; Schlicker, L. ; Bayer, T. J. M. ; Genenko, Y. A. (2014):
Macro- and microscopic properties of strontium doped indium oxide.
In: Journal of Applied Physics, 116 (4), S. 043704. AIP Publishing LLC, ISSN 0021-8979,
[Artikel]

Zuo, Yinan ; Genenko, Yuri A. ; Xu, Bai-Xiang (2014):
Charge compensation of head-to-head and tail-to-tail domain walls in barium titanate and its influence on conductivity.
In: Journal of Applied Physics, 116 (4), S. 044109(1-6). ISSN 0021-8979,
[Artikel]

Clemens, Oliver ; Gröting, Melanie ; Witte, Ralf ; Perez-Mato, J. Manuel ; Loho, Christoph ; Berry, Frank J. ; Kruk, Robert ; Knight, Kevin S. ; Wright, Adrian J. ; Hahn, Horst ; Slater, Peter R. (2014):
Crystallographic and Magnetic Structure of the Perovskite-Type Compound BaFeO2.5: Unrivaled Complexity in Oxygen Vacancy Ordering.
In: Inorganic Chemistry, 53 (12), S. 5911-5921. ACS Publications, ISSN 0020-1669,
[Artikel]

Kalcher, Constanze (2014):
Monte Carlo Simulations of the Electrocaloric Effect in Relaxor Ferroelectrics.
TU Darmstadt, [Masterarbeit]

Ruestes, C. J. ; Bringa, E. M. ; Stukowski, A. ; Rodríguez Nieva, J. F. ; Tang, Y. ; Meyers, M. A. (2014):
Plastic deformation of a porous bcc metal containing nanometer sized voids.
In: Computational Materials Science, 88, S. 92-102. Elsevier Science Publishing, ISSN 09270256,
[Artikel]

Gröting, Melanie ; Albe, Karsten (2014):
Comparative study of A-site order in the lead-free bismuth titanates M1/2Bi1/2TiO3.
In: Journal of Solid State Chemistry, 213, S. 138-144. ISSN 00224596,
[Artikel]

Mock, Markus (2014):
Analytical Bond-Order Potential for α- and ß-Tin.
TU Darmstadt, [Masterarbeit]

Yampolskii, Sergey V. ; Genenko, Yuri A. (2014):
Magnetic cloaking by a paramagnet/superconductor cylindrical tube in the critical state.
In: Applied Physics Letters, 104 (14), S. 143504. AIP Publishing LLC, ISSN 0003-6951,
[Artikel]

Bünz, Jonas ; Brink, Tobias ; Tsuchiya, Koichi ; Meng, Fanqiang ; Wilde, Gerhard ; Albe, Karsten (2014):
Low temperature heat capacity of a severely deformed metallic glass.
In: Physical Review Letters, 112, S. 135501. APS, [Artikel]

Genenko, Yuri A. ; Hirsch, Ofer ; Erhart, Paul (2014):
Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields.
In: Journal of Applied Physics, 115 (10), S. 104102. ISSN 0021-8979,
[Artikel]

Stukowski, Alexander (2014):
Computational Analysis Methods in Atomistic Modeling of Crystals.
In: JOM, 66 (3), S. 399-407. Springer US , ISSN 1047-4838,
[Artikel]

Goel, Saurav ; Faisal, Nadimul Haque ; Ratia, Vilma ; Agrawal, Anupam ; Stukowski, Alexander (2014):
Atomistic investigation on the structure–property relationship during thermal spray nanoparticle impact.
In: Computational Materials Science, 84, S. 163-174. Elsevier Science Publishing, ISSN 09270256,
[Artikel]

Tramontina, Diego ; Erhart, Paul ; Germann, Timothy ; Hawreliak, James ; Higginbotham, Andrew ; Park, Nigel ; Ravelo, Ramón ; Stukowski, Alexander ; Suggit, Mathew ; Tang, Yizhe ; Wark, Justin ; Bringa, Eduardo (2014):
Molecular dynamics simulations of shock-induced plasticity in tantalum.
In: High Energy Density Physics, 10, S. 9-15. Elsevier Science Publishing, ISSN 15741818,
[Artikel]

Zuo, Yinan ; Genenko, Yuri A. ; Klein, Andreas ; Stein, Peter ; Xu, Bai-Xiang (2014):
Domain wall stability in ferroelectrics with space charges.
In: Journal of Applied Physics, 115 (8), S. 084110. ISSN 0021-8979,
[Artikel]

Gröting, Melanie ; Albe, Karsten (2014):
Theoretical prediction of morphotropic compositions in Na1/2Bi1/2TiO3-based solid solutions from transition pressures.
In: Physical Review B, 89 (5), S. 054105(1-9). ISSN 1098-0121,
[Artikel]

Zhukov, Sergey ; Kungl, Hans ; Genenko, Yuri A. ; von Seggern, Heinz (2014):
Statistical electric field and switching time distributions in PZT 1Nb2Sr ceramics: Crystal- and microstructure effects.
In: Journal of Applied Physics, 115 (1), S. 014103(1-13). ISSN 00218979,
[Artikel]

Rohrer, Jochen ; Kaghazchi, Payam (2014):
Structure Sensitivity in the Decomposition of Ethylene Carbonate on Si Anodes.
In: ChemPhysChem, S. n/a-n/a. WILEY-VCH Verlag GmbH & Co. KGaA, ISSN 14394235,
[Artikel]

Yampolskii, Sergey V. ; Genenko, Yuri A. (2014):
Magnetic detectability of a finite size paramagnet/superconductor cylindrical cloak.
In: Applied Physics Letters, 104 (3), S. 033501. AIP Publishing LLC, ISSN 0003-6951,
[Artikel]

2013

Albe, Karsten ; Ritter, Yvonne ; Şopu, Daniel (2013):
Enhancing the plasticity of metallic glasses: Shear band formation, nanocomposites and nanoglasses investigated by molecular dynamics simulations.
In: Mechanics of Materials, 67, S. 94-103. Elsevier Science Publishing, ISSN 01676636,
[Artikel]

Witte, W. ; Powalla, M. ; Hariskos, D. ; Eicke, A. ; Botros, M. ; Schock, H.-W. ; Abou-Ras, D. ; Mainz, R. ; Rodríguez-Alvarez, H. ; Unold, T. ; Bauer, G. H. ; Brüggemann, R. ; Heise, S. J. ; Neumann, O. ; Meessen, M. ; Christen, J. ; Bertram, F. ; Klein, Andreas ; Adler, T. ; Albe, K. ; Pohl, J. ; Martin, M. ; De Souza, Roger A. ; Nagarajan, L. ; Beckers, T. ; Boit, C. ; Dietrich, J. ; Hetterich, M. ; Zhang, Z. ; Scheer, R. ; Kempa, H. ; Orgis, T. (2013):
Chemical Gradients in Cu(In,Ga)(S,Se)2 Thin-Film Solar Cells: Results of the GRACIS Project.
S. 2166-2173. [Artikel]

Rauh, H. ; Ma, G. T. (2013):
Hysteretic ac loss of a superconductor strip subject to an oscillating transverse magnetic field: Geometrical and electromagnetic effects.
In: Journal of Applied Physics, 114 (19), S. 193902. AIP Publishing LLC, ISSN 00218979,
[Artikel]

Zhukov, Sergey ; Genenko, Yuri A. ; Acosta, Matias ; Humburg, Heide ; Jo, Wook ; Rödel, Jürgen ; von Seggern, Heinz (2013):
Polarization dynamics across the morphotropic phase boundary in Ba(Zr0.2Ti0.8)O3-x(Ba0.7Ca0.3)TiO3 ferroelectrics.
In: Applied Physics Letters, 103 (15), S. 152904(1-5). ISSN 00036951,
[Artikel]

Kobler, Aaron ; Lohmiller, Jochen ; Schäfer, Jonathan ; Kerber, Michael ; Castrup, Anna ; Kashiwar, Ankush ; Gruber, Patric A. ; Albe, Karsten ; Hahn, Horst ; Kübel, Christian (2013):
Deformation-induced grain growth and twinning in nanocrystalline palladium thin films.
In: Beilstein Journal of Nanotechnology, 4, S. 554-566. ISSN 2190-4286,
[Artikel]

Hayn, Silke (2013):
First-principles calculations on the structural and thermodynamic stability of (Na1/2Bi1/2,Ba)TiO3 and Pb(Zr,Ti)O3.
Darmstadt, TU Darmstadt,
[Dissertation]

Schäfer, Jonathan ; Albe, Karsten (2013):
Plasticity of nanocrystalline alloys with chemical order: on the strength and ductility of nanocrystalline Ni–Fe.
In: Beilstein Journal of Nanotechnology, 4, S. 542-553. ISSN 2190-4286,
[Artikel]

Genenko, Yuri A. ; Wehner, Jens ; von Seggern, Heinz (2013):
Self-consistent model of polarization switching kinetics in disordered ferroelectrics.
In: Journal of Applied Physics, 114 (8), S. 084101(1-6). AIP Publishing LLC, ISSN 00218979,
[Artikel]

Ma, G. T. ; Rauh, H. (2013):
Thermo-electromagnetic properties of a magnetically shielded superconductor strip: theoretical foundations and numerical simulations.
In: Superconductor Science and Technology, 26 (10), S. 105001. IOP Publishing, ISSN 0953-2048,
[Artikel]

Rohrer, Jochen ; Albe, Karsten (2013):
Insights into Degradation of Si Anodes from First-Principle Calculations.
In: The Journal of Physical Chemistry C, 117 (37), S. 18796-18803. ACS Publications, ISSN 1932-7447,
[Artikel]

Goel, Saurav ; Stukowski, Alexander ; Luo, Xichun ; Agrawal, Anupam ; Reuben, Robert L. (2013):
Anisotropy of single-crystal 3C–SiC during nanometric cutting.
In: Modelling and Simulation in Materials Science and Engineering, 21 (6), S. 065004. IOP Publishing, ISSN 0965-0393,
[Artikel]

Li, Shunyi ; Morasch, Jan ; Klein, Andreas ; Chirila, Christina ; Pintilie, Lucian ; Jia, Lichao ; Ellmer, Klaus ; Naderer, Michael ; Reichmann, Klaus ; Gröting, Melanie ; Albe, Karsten (2013):
Influence of orbital contributions to the valence band alignment of Bi2O3, Fe2O3, BiFeO3, and Bi0.5Na0.5TiO3.
In: Physical Review B, 88 (4), S. 045428. ISSN 1098-0121,
[Artikel]

Erhart, Paul ; Träskelin, Petra ; Albe, Karsten (2013):
Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations.
In: Physical Review B, 88 (2), S. 024107(1-10). American Physical Society, ISSN 1098-0121,
[Artikel]

Pohl, Johan ; Albe, Karsten (2013):
Intrinsic point defects in CuInSe_{2} and CuGaSe_{2} as seen via screened-exchange hybrid density functional theory.
In: Physical Review B, 87 (24), S. 245203-(16). American Physical Society, ISSN 1098-0121,
[Artikel]

Avchaciov, K. A. ; Ritter, Y. ; Djurabekova, F. ; Nordlund, K. ; Albe, K. (2013):
Controlled softening of Cu64Zr36 metallic glass by ion irradiation.
In: Applied Physics Letters, 102 (18), S. 181910. AIP Publishing LLC, ISSN 00036951,
[Artikel]

Koch, Leonie (2013):
Atomistic Simulation of Shear Localization in Metallic Glasses.
Darmstadt, TU Darmstadt, [Bachelorarbeit]

Tolvanen, Antti ; Albe, Karsten (2013):
Plasticity of Cu nanoparticles: Dislocation-dendrite-induced strain hardening and a limit for displacive plasticity.
In: Beilstein Journal of Nanotechnology, 4, S. 173-179. ISSN 2190-4286,
[Artikel]

Gröting, Melanie (2013):
Ab-initio Calculations of the Relaxor Ferroelectric Na1/2Bi1/2TiO3 and its Solid Solutions.
TU Darmstadt,
[Dissertation]

Pohl, Johan (2013):
Structure and properties of defects in photovoltaics absorber material: Atomic scale computer simulations of Si and Cu(In,Ga)Se2.
Darmstadt, TU Darmstadt,
[Dissertation]

Ruiz, H. S. ; Badía-Majós, A. ; Genenko, Yuri A. ; Yampolskii, Sergey V. (2013):
Strong Localization of the Density of Power Losses in Type-II Superconducting Wires.
In: IEEE Transactions on Applied Superconductivity, 23 (3), S. 8000404. The IEEE Council on Superconductivity , ISSN 1051-8223,
[Artikel]

Schäfer, Jonathan (2013):
Atomistic simulations of plasticity in nanocrystalline alloys.
Darmstadt, TU Darmstadt,
[Dissertation]

Schäfer, Jonathan ; Stukowski, Alexander ; Albe, Karsten (2013):
On the hierarchy of deformation processes in nanocrystalline alloys: Grain boundary mediated plasticity vs. dislocation slip.
In: Journal of Applied Physics, 114 (14), S. 143501. AIP Publishing LLC, ISSN 00218979,
[Artikel]

2012

Gröting, Melanie ; Kornev, Igor ; Dkhil, Brahim ; Albe, Karsten (2012):
Pressure-induced phase transitions and structure of chemically ordered nanoregions in the lead-free relaxor ferroelectric Na_{1/2}Bi_{1/2}TiO_{3}.
In: Physical Review B, 86 (13), S. 134118(1-10). American Physical Society, ISSN 1098-0121,
[Artikel]

Schäfer, Jonathan ; Albe, Karsten (2012):
Competing deformation mechanisms in nanocrystalline metals and alloys: Coupled motion versus grain boundary sliding.
In: Acta Materialia, 60 (17), S. 6076-6085. Elsevier Science Publishing Company, [Artikel]

Simon, Daniel (2012):
Deformation mechanisms in nanocrystalline cooper: Molecular dynamics simulations on the influence of strain rate and temperature.
Darmstadt, TU Darmstadt, [Bachelorarbeit]

Diehm, P. Manuel ; Ágoston, Péter ; Albe, Karsten (2012):
Size-Dependent Lattice Expansion in Nanoparticles: Reality or Anomaly?
In: ChemPhysChem, 13 (10), S. 2443-2454. WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, ISSN 14394235,
[Artikel]

Schäfer, Jonathan ; Ashkenazy, Yinon ; Albe, Karsten ; Averback, Robert S. (2012):
Effect of solute segregation on thermal creep in dilute nanocyrstalline Cu alloys.
In: Materials Science and Engineering A, 546 (307), S. 307-313. Elsevier Science Publishing Company, [Artikel]

Ritter, Yvonne ; Albe, Karsten (2012):
Chemical and topological order in shear bands of Cu64Zr36 and Cu36Zr64 glasses.
In: J. Appl. Phys., 111 (10), S. 103527. American Institute of Physics, ISSN 0021-8979,
[Artikel]

Ruiz, H. S. ; Badía-Majós, A. ; Genenko, Yuri A. ; Rauh, Hermann ; Yampolskii, Sergey V. (2012):
Superconducting wire subject to synchronous oscillating excitations: Power dissipation, magnetic response, and low-pass filtering.
In: Appl. Phys. Lett., 100 (11), S. 112602-1. American Institute of Physics, [Artikel]

Schäfer, Jonathan ; Albe, Karsten (2012):
Influence of solutes on the competition between mesoscopic grain boundary sliding and coupled grain boundary motion.
In: Scripta Materialia, 66 (5), S. 315-317. Elsevier Science Publishing Company, [Artikel]

Fähler, Sebastian ; Rößler, Ulrich K. ; Kastner, Oliver ; Eckert, Jürgen ; Eggeler, Gunther ; Emmerich, Heike ; Entel, Peter ; Müller, Stefan ; Quandt, Eckhard ; Albe, Karsten (2012):
Caloric Effects in Ferroic Materials: New Concepts for Cooling.
In: Advanced Engineering Materials, 14 (1-2), S. 10-19. WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, [Artikel]

Ritter, Yvonne (2012):
Molecular Dynamics Simulations of Structure-Property Relationships in Cu-Zr Metallic Glasses.
Darmstadt, TU Darmstadt,
[Dissertation]

Pohl, Johan ; Stahl, Christian ; Albe, Karsten (2012):
Size-dependent phase diagrams of metallic alloys: A Monte Carlo simulation study on order-disorder transitions in Pt-Rh nanoparticles.
In: Beilstein Journal of Nanotechnology, 3, S. 1-11. Beilstein Institut, [Artikel]

2011

Agoston, Peter (2011):
Point defect and surface properties of In2O3 and SnO2: A comparative study by first-principles methods.
Darmstadt, TU Darmstadt,
[Dissertation]

Pohl, Johan ; Albe, Karsten (2011):
ERRATUM: "Thermodynamics and kinetics of the copper vacancy in CuInSe, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory".
In: J. Appl. Phys., 110 (10), S. 109905-1-109905-2. American Institute of Physics, [Artikel]

Ritter, Yvonne ; Albe, Karsten (2011):
Thermal annealing of shear bands in deformed metallic glasses: Recovery mechanisms in Cu64/Zr36/studied by molecular dynamics simulations.
In: Acta Materialia, 59 (18), S. 7082-7094. Elsevier Science Publishing Company, [Artikel]

Ritter, Yvonne ; Sopu, Daniel ; Gleiter, Herbert ; Albe, Karsten (2011):
Structure, stability and mechanical properties of internal interfaces in Cu64Zr36 nanoglasses studied by MD simulations.
In: Acta Materialia, 59 (17), S. 6588-6593. Elsevier Science Publishing Company, [Artikel]

Vo, N. Q. ; Schäfer, J. ; Averback, R. S. ; Albe, K. ; Askenazy, Y. ; Bellon, P. (2011):
Reaching theoretical strengths in nanocrystalline Cu by grain boundary doping.
In: Scripta Materialia, 65 (8), S. 660-663. Elsevier Science Publishing Company, [Artikel]

Pohl, Johan ; Klein, Andreas ; Albe, Karsten (2011):
Role of copper interstitials in CuInSe2: First-principles calculations.
In: Physical Review B, 84 (12), S. 121201. ISSN 1098-0121,
[Artikel]

Sopu, Daniel (2011):
Molecular Dynamics Simulations of Metallic Nanoglasses.
TU Darmstadt,
[Dissertation]

Pohl, Johan ; Albe, Karsten (2011):
Void formation in melt-grown silicon studied by molecular dynamics simulations: From grown-in faulted dislocation loops to vacancy clusters.
In: App. Phys. Lett., 99 (8), S. 081910. American Institute of Physics, [Artikel]

Hohmann, Mareike V. ; Ágoston, Péter ; Wachau, André ; Bayer, Thorsten J. M. ; Broetz, Joachim ; Albe, Karsten ; Klein, Andreas (2011):
Orientation dependent ionization potential of In2O3: A natural source for inhomogeneous barrier formation at electrode interfaces in organic electronics.
In: Journal of Physics: Condensed Matter, 23 (33), S. 334203. IOP Publishing, ISSN 0953-8984,
[Artikel]

Gröting, Melanie ; Hayn, Silke ; Albe, Karsten (2011):
Chemical order and local structure of the lead-free relaxor ferroelectric (Na1/2Bi1/2)TiO3.
In: Journal of Solid State Chemistry, 184 (8), S. 2041-2046. Elsevier Science Publishing Company, [Artikel]

Agoston, Peter ; Albe, Karsten (2011):
Thermodynamic stability, stoichiometry, and electronic structure of bcc-In2O3 surfaces.
In: Phys. Rev. B, 84 (045311), S. 1-20. American Physical Society, [Artikel]

Sopu, Daniel ; Kotakoski, Jani ; Albe, Karsten (2011):
Finite-size effects in the phonon density of states of nanostructured germanium: A comparative study of nanoparticles, nanocrystals, nanoglasses, and bulk phases.
In: Physical Review B, 83 (24), S. 245416. American Physical Society, [Artikel]

Gross, Dietmar ; Müller, Ralf ; Müller, Michael ; Xu, Bai-Xiang ; Albe, Karsten (2011):
On the origin of inhomogeneous stress and strain distributions in single-crystalline metallic nanoparticles.
In: International Journal of Materials Research (formerly Zeitschrift fuer Metallkunde), 102 (6), S. 743-747. Hanser, ISSN 18625282,
[Artikel]

Li, W. N. ; Duan, H. L. ; Albe, K. ; Weissmueller, J. (2011):
Line stress of step edges at crystal surfaces.
In: Surface Science, 605 (9-10), S. 947-957. Elsevier Science Publishing Company, [Artikel]

Schäfer, Jonathan ; Stukowski, Alexander ; Albe, Karsten (2011):
Plastic deformation of nanocrystalline Pd-Au alloys: On the interplay of grain boundary solute segregation, fault energies and grain size.
In: Acta Mater., 59 (8), S. 2957-2968. Elsevier Science Publishing Company, [Artikel]

Agoston, Peter ; Albe, Karsten (2011):
Disordered reconstructions of the reduced SnO2-(110) surface.
In: Surf. Sci., 605 (7-8), S. 714-722. Elsevier Science Publishing Company, [Artikel]

Sopu, D. ; Ritter, Y. ; Gleiter, H. ; Albe, K. (2011):
Deformation behavior of bulk and nanostructured metallic glasses studied via molecular dynamics simulations.
In: Phys. Rev. B, 83 (10), S. 100202-4. American Physical Society, [Artikel]

Ágoston, Péter ; Albe, Karsten ; Nieminen, Risto M. ; Puska, Martti J. (2011):
Ágoston et al. Reply: Comment on "Intrinsic n-type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In2O3, SnO2 and ZnO”.
In: Physical Review Letters, 106 (6), S. 069602(1-1). ISSN 0031-9007,
[Artikel]

Koerber, Christoph ; Wachau, André ; Agoston, Peter ; Albe, Karsten ; Klein, Andreas (2011):
Self-limited oxygen exchange kinetics at SnO2 surfaces.
In: Phys. Chem. Chem. Phys., 13 (8), S. 3223-3226. Royal Society of Chemistry Publishing, [Artikel]

Genenko, Yuri A. (2011):
Macroscopic electromagnetic properties of superconductor/soft-magnet heteristructures.
[Habilitation]

2010

Stukowski, A. ; Albe, K. ; Farkas, D. (2010):
Nanotwinned fcc metals: Strengthening versus softening mechanisms.
In: Phys. Rev. B, 82 (22), S. 224103. American Physical Society, [Artikel]

Stukowski, Alexander ; Albe, Karsten (2010):
Extracting dislocations and non-dislocation crystal defects from atomistic simulation data.
In: Mod. Sim. Mat. Sci. Eng., 18 (8), S. 085001-13. IOP Publishing, [Artikel]

Agoston, Peter ; Koerber, Christoph ; Klein, Andreas ; Puska, Martti J. ; Nieminen, Risto M. ; Albe, Karsten (2010):
Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology.
In: Journal of Applied Physics, 108 (5), S. 053511. ISSN 00218979,
[Artikel]

Suffner, Jens ; Agoston, Peter ; Kling, Jens ; Hahn, Horst (2010):
Chemical vapor synthesis of fluorine-doped SnO2 (FTO) nanoparticles.
In: J. Nanoparticle Res., 12 (7), S. 2579-2588. Springer, ISSN 1388-0764,
[Artikel]

Stukowski, Alexander (2010):
Atomic-scale modeling of nanostructured metals and alloys.
Institut für Materialwissenschaft, TU Darmstadt,
[Dissertation]

Pohl, Johan ; Albe, Karsten (2010):
Thermodynamics and kinetics of the copper vacancy in CuInSe2, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory.
In: J. Appl. Phys., 108 (2), S. 109905-1. American Institute of Physics, ISSN 0021-8979,
[Artikel]

Kling, Jens ; Hayn, Silke ; Schmitt, Ljubomira A. ; Gröting, Melanie ; Kleebe, Hans-Joachim ; Albe, Karsten (2010):
A-site occupancy in the lead-free (Bi[sub 1/2]Na[sub 1/2]TiO[sub 3])[sub 0.94]–(BaTiO[sub 3])[sub 0.06] piezoceramic: Combining first-principles study and TEM.
In: Journal of Applied Physics, 107 (11), S. 114113. American Institute of Physics, ISSN 0021-8979,
[Artikel]

Agoston, Peter ; Albe, Karsten (2010):
Ab initio modeling of diffusion in indium oxide.
In: Physical Review B, 81 (19), S. 195205-11. American Physical Society, ISSN 1098-0121,
[Artikel]

Pohl, Johan ; Mueller, Michael ; Seidl, Albrecht ; Albe, Karsten (2010):
Formation of parallel (111) twin boundaries in silicon growth from the melt explained by molecular dynamics simulations.
In: J. Cryst. Growth, 312 (8), S. 1411-1415. Elsevier Science Publishing Company, [Artikel]

Stukowski, Alexander ; Albe, Karsten (2010):
Dislocation detection algorithm for atomistic simulations.
In: Mod. Sim. Mat. Sci. Eng., 18 (2), S. 025016-15. IOP Publishing, [Artikel]

2009

Stukowski, Alexander (2009):
Visualization and analysis of atomistic simulation data with OVITO - the Open Visualization Tool.
In: Modelling and Simulation in Materials Science and Engineering, 18 (1), S. 015012. IOP Publishing, ISSN 0965-0393, e-ISSN 1361-651X,
DOI: 10.1088/0965-0393/18/1/015012,
[Artikel]

Ágoston, Péter ; Albe, Karsten ; Niemann, Risto M. ; Puska, Martti J. (2009):
Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In_{2}O_{3}, SnO_{2}, and ZnO.
In: Physical Review Letters, 103 (24), S. 245501(1-4). ISSN 0031-9007,
[Artikel]

Laubach, Sonja ; Laubach, Stefan ; Schmidt, Peter C. ; Gröting, Melanie ; Albe, Karsten ; Jaegermann, Wolfram ; Wolf, Walter (2009):
Structure, Electronic Structure and Defect Formation Energies of LixCo1-yNiyO2 as a Function of x (0<x<1) and y (y = 0, 0.5, 1).
In: Zeitschrift für Physikalische Chemie, 223 (10-11), S. 1327-1340. ISSN 0942-9352,
[Artikel]

Agoston, Peter ; Erhart, Paul ; Klein, Andreas ; Albe, Karsten (2009):
Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide.
In: Journal of Physics: Condensed Matter, 21 (45), S. 455801-1. ISSN 0953-8984,
[Artikel]

Jarvi, T. T. ; Kuronen, A. ; Nordlund, K. ; Albe, K. (2009):
Damage production in nanoparticles under light ion irradiation.
In: Phys. Rev. B, 80 (13), S. 132101-1. American Physical Society, [Artikel]

Jarvi, T. T. ; Kuronen, A. ; Nordlund, K. ; Albe, K. (2009):
Low energy cluster deposition of nanoalloys.
In: J. Appl. Phys., 106 (6), S. 063516-2. American Physical Society, [Artikel]

Pohl, Johan ; Albe, Karsten (2009):
Phase equilibria and ordering in solid Pt-Rh calculated by means of a refined bond-order simulation mixing model.
In: Acta Materialia, 57 (14), S. 4140-4147. Elsevier, [Artikel]

Körber, Christoph ; Ágoston, Péter ; Klein, Andreas (2009):
Surface and bulk properties of sputter deposited undoped and Sb-doped SnO2 thin films.
In: Sensors and Actuators B: Chemical, 139 (2), S. 665-672. Elsevier Science Publishing Company, ISSN 09254005,
[Artikel]

Sopu, D. ; Albe, K. ; Ritter, Y. ; Gleiter, H. (2009):
From nanoglasses to bulk massive glasses.
In: Appl. Phys. Lett., 94 (19), S. 191911-2. American Institute of Physics, ISSN 0003-6951,
[Artikel]

Agoston, Peter ; Albe, Karsten (2009):
Formation entropies of intrinsic point defects in cubic In2O3 from first-principles density functional theory calculations.
In: Phys. Chem. Chem. Phys., 11 (17), S. 3226-3232. Royal Society of Chemistry Publishing, [Artikel]

Stukowski, A. ; Markmann, J. ; Weissmueller, J. ; Albe, K. (2009):
Atomistic origin of microstrain broadening in diffraction data of nanocrystalline solids.
In: Acta Materialia, 57 (5), S. 1648-1654. Elsevier Science Publishing Company, [Artikel]

Ma, Yanming ; Oganov, Artem R. ; Li, Zhenwei ; Xie, Yu ; Kotakoski, Jani (2009):
Novel High Pressure Structures of Polymeric Nitrogen.
In: Phys. Rev. Lett., 102 (6), S. 065501-1. American Physical Society, [Artikel]

Jaervi, T. T. ; Pohl, D. ; Albe, K. ; Rellinghaus, B. ; Schultz, L. ; Fassbender, J. ; Kuronen, A. ; Nordlund, K. (2009):
From multiply twinned to fcc nanoparticles via irradiation-induced transient amorphization.
In: Europhys. Lett., 85 (2), S. 26001-p1. IOP Publishing, [Artikel]

Albe, Karsten ; Nord, J. ; Nordlund, K. (2009):
Dynamic charge-transfer bond-order potential for gallium nitride.
In: Philos. Mag., 89 (34-36), S. 3477-3497. Taylor & Francis, [Artikel]

2008

Erhart, Paul ; Albe, Karsten (2008):
Modeling the electrical conductivity in BaTiO3 on the basis of first-principles calculations.
In: J. Appl. Phys., 104 (4), S. 044315-044315-9. American Institute of Physics, [Artikel]

Kotakoski, J. ; Albe, K. (2008):
First-principles calculations on solid nitrogen: A comparative study of high-pressure phases.
In: Phys. Rev. B, 77 (14), S. 144109. American Physical Society, [Artikel]

Eichel, Rüdiger-A. ; Erhart, Paul ; Träskelin, Petra ; Albe, Karsten ; Kungl, Hans ; Hoffmann, Michael J. (2008):
Defect-Dipole Formation in Copper-Doped PbTiO3 Ferroelectrics.
In: Physical Review Letters, 100 (9), S. 095504-1. American Physical Society, ISSN 0031-9007,
[Artikel]

Jin, Z.-H. ; Gumbsch, P. ; Albe, K. ; Ma, E. ; Lu, K. ; Gleiter, H. ; Hahn, H. (2008):
Interactions between non-screw lattice dislocations and coherent twin boundaries in face-centered cubic metals.
In: Acta Mater., 56 (5), S. 1126-1135. Elsevier Science Publishing Company, [Artikel]

Gan, Yanjie ; Kotakoski, J. ; Krasheninnikov, A. V. ; Nordlund, K. ; Banhart, F. (2008):
The diffusion of carbon atoms inside carbon nanotubes.
In: New J. Phys., 10, S. 023022-1. IOP Publishing, [Artikel]

2007

Jarvi, T. T. ; Kuronen, A. ; Nordlund, K. ; Albe, K. (2007):
Structural modification of a multiply twinned nanoparticle by ion irradiation: A molecular dynamics study.
In: J. Applied Physics, 102 (12), S. 124304-2. ISSN 0021-8979,
[Artikel]

Erhart, Paul ; Eichel, Rüdiger-A. ; Träskelin, Petra ; Albe, Karsten (2007):
Association of oxygen vacancies with impurity metal ions in lead titanate.
In: Physical review / B, 76 (17), S. 174116-1-174116-12. American Physical Society, [Artikel]

Mueller, Michael ; Albe, Karsten (2007):
Structural stability of multiply twinned FePt nanoparticles.
In: Acta Materialia, 55 (19), S. 6617-6626. Elsevier Science Publishing Company, [Artikel]

Erhart, Paul ; Albe, Karsten (2007):
Thermodynamics of mono- and di-vacancies in barium titanate.
In: Journal of Applied Physics, 102 (8), S. 084111-1. American Institute of Physics, ISSN 00218979,
[Artikel]

Tolvanen, A. ; Kotakoski, J. ; Krasheninnikov, A. V. ; Nordlund, K. (2007):
Relative abundance of single and double vacancies in irradiated single-walled carbon nanotubes.
In: Appl. Phys. Lett., 91 (17), S. 173109. American Institute of Physics, ISSN 0003-6951,
[Artikel]

Mueller, Michael ; Erhart, Paul ; Albe, Karsten (2007):
Thermodynamics of L1(0) ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential.
In: Phys. Rev. B, 76 (15), [Artikel]

Mueller, Michael ; Erhart, Paul ; Albe, Karsten (2007):
Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials.
In: J. Phys.: Condens. Mater., 19 (32), S. 326220-1-326220-23. IOP Publishing, [Artikel]

Mueller, Michael ; Albe, Karsten (2007):
Concentration of thermal vacancies in metallic nanoparticles.
In: Acta Materialia, 55 (9), S. 3237-3244. Elsevier Science Publishing Company, [Artikel]

Erhart, Paul ; Klein, Andreas ; Egdell, Russell ; Albe, Karsten (2007):
Band structure of indium oxide: Indirect versus direct band gap.
In: Physical Review B, 75 (15), S. 153205-1. American Physical Society, ISSN 1098-0121,
[Artikel]

Jarvi, T. T. ; Kuronen, A. ; Meinander, K. ; Nordlund, K. ; Albe, K. (2007):
Contact epitaxy by deposition of Cu, Ag, Au, Pt, and Ni nanoclusters on (100) surfaces: Size limits and mechanisms.
In: Phys. Rev. B, 75 (11), S. 115422-1. American Physical Society, [Artikel]

Müller, MIchael (2007):
Atomistic Computer Simulations of FePt Nanoparticles.
Darmstadt, Technische Universität, TU Darmstadt,
[Dissertation]

2006

Zhao, Shi-Jin ; Albe, Karsten ; Hahn, Horst (2006):
Grain size dependence of the bulk modulus of nanocrystalline nickel.
In: Scripta Materialia, 55 (5), S. 473-476. Elsevier Science Publishing Company, [Artikel]

Erhart, Paul (2006):
Intrinsic Point Defects in Zinc Oxide: Modeling of Structural, Electronic, Thermodynamic and Kinetic Properties.
Darmstadt, Technische Universität, TU Darmstadt,
[Dissertation]

Erhart, Paul ; Juslin, Niklas ; Goy, Oliver ; Nordlund, Kai ; Müller, Ralf ; Albe, Karsten (2006):
Analytic bond-order potential for atomistic simulations of zinc oxide.
In: Journal of Physics: Condensed Matter, 18 (29), S. 6585-6605. IOP Publishing, ISSN 0953-8984,
[Artikel]

Erhart, Paul ; Albe, Karsten ; Klein, Andreas (2006):
First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects.
In: Physical Review B, 73 (20), S. 205203-1. American Physical Society, ISSN 1098-0121,
[Artikel]

Erhart, Paul ; Albe, Karsten (2006):
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide.
In: Physical Review B, 73 (11), S. 115207-1. American Physical Society, ISSN 1098-0121,
[Artikel]

Jin, Z. H. ; Gumbsch, P. ; Ma, E. ; Albe, K. ; Lu, K. ; Hahn, H. ; Gleiter, H. (2006):
The interaction mechanism of screw dislocations with coherent twin boundaries in different face-centred cubic metals.
In: Scripta Materialia, 54 (6), S. 1163-1168. Elsevier Science Publishing Company, [Artikel]

2005

Juslin, N. ; Erhart, P. ; Traskelin, P. ; Nord, J. ; Henriksson, K. O. E. ; Nordlund, K. ; Salonen, E. ; Albe, K. (2005):
Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system.
In: J. Appl. Phys., 98 (12), S. 123520-1. American Institute of Physics, ISSN 0021-8979,
[Artikel]

Krasnochtchekov, P. ; Albe, K. ; Ashkenazy, Y. ; Averback, R. S. (2005):
Molecular-dynamics study of the density scaling of inert gas condensation.
In: J. Chem. Phys., 123 (15), S. 154314-1. American Institute of Physics, ISSN 0021-9606,
[Artikel]

Erhart, P. ; Albe, K. (2005):
Molecular dynamics simulations of gas phase condensation of silicon carbide nanoparticles.
In: Adv. Eng. Mat., 7 (10), S. 937-945. WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, [Artikel]

Muller, M. ; Albe, K. (2005):
Lattice Monte Carlo simulations of FePt nanoparticles: Influence of size, composition, and surface segregation on order-disorder phenomena.
In: Phys. Rev. B, 72 (9), S. 094203-1. American Physical Society, [Artikel]

Erhart, Paul ; Klein, Andreas ; Albe, Karsten (2005):
First-principles study of the structure and stability of oxygen defects in zinc oxide.
In: Physical Review B, 72 (8), S. 085213-1-085213-7. American Physical Society, ISSN 1098-0121,
[Artikel]

Erhart, P. ; Bringa, E. M. ; Kumar, M. ; Albe, K. (2005):
Atomistic mechanism of shock-induced void collapse in nanoporous metals.
In: Phys. Rev. B, 72 (5), S. 052104-1. American Physical Society, [Artikel]

Neumann, Frederik ; Genenko, Yuri A. ; Schmechel, Roland ; Seggern, Heinz von (2005):
The role of diffusion on SCLC transport in double injection devices.
In: Synthetic metals, 150 (3), S. 291-296. Elsevier Science Publishing, [Artikel]

Muller, M. ; Albe, K. ; Busse, C. ; Thoma, A. ; Michely, T. (2005):
Island shapes, island densities, and stacking-fault formation on Ir(III): Kinetic Monte Carlo simulations and experiments.
In: Phys. Rev. B, 71 (7), S. 075407-1. American Physical Society, ISSN 1098-0121,
[Artikel]

Erhart, P. ; Albe, K. (2005):
Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide.
In: Phys. Rev. B, 71 (3), S. 035211-1. American Physical Society, [Artikel]

Albe, Karsten ; Müller, MIchael Voigt, Axel (Hrsg.) (2005):
Cluster diffusion and island formation on fcc(111)metal surfaces.
In: Mini-Workshop at Mathematisches Forschungsinstitut Oberwolfach January 18–24, 2004, 149, In: Multiscale Modeling in Epitaxial Growth, S. 19-28, Basel, Birkhäuser Verlag, ISBN 978-3-7643-7208-8,
[Buchkapitel]

Müller, MIchael ; Albe, Karsten (2005):
Monte Carlo Simulations of thermodynamic properties of FePt nanoparticles.
In: Materials Research Society Spring Meeting <San Francisco,2005>, [Konferenzveröffentlichung]

2004

Erhart, P. ; Albe, K. (2004):
The role of thermostats in modeling vapor phase condensation of silicon nanoparticles.
In: Appl. Surf. Sci., 226 (1-3), S. 12-18. Elsevier Science Publishing Company, [Artikel]

Nordlund, K. ; Krasheninnikov, A. ; Juslin, N. ; Nord, J. ; Albe, K. (2004):
Structure and stability of non-molecular nitrogen at ambient pressure.
In: Europhys. Lett., 65 (3), S. 400-406. IOP Publishing, [Artikel]

Brickmann, Jürgen ; Borosch, Thorsten ; Albe, Karsten (2004):
Wege zu neuen Einsichten.
In: GIT : Laborfachzeitschrift, 48, S. 474. [Artikel]

Nordlund, K. ; Nord, J. ; Krasheninnikov, A. V. ; Albe, Karsten (2004):
Atomic-scale simulations of radiation effects in GaN and carbon nanotubes.
In: MRS proceedings, 792, S. R6.6. Mater. Res. Soc, Warrendale, PA, USA, [Artikel]

2003

Zhong, Y. ; Ashkenazy, Y. ; Albe, K. ; Averback, R. S. (2003):
Ion beam smoothening of metal surfaces.
In: J. Appl. Phys., 94 (7), S. 4432-4439. American Institute of Physics, [Artikel]

Krasnochtchekov, P. ; Albe, K. ; Averback, R. S. (2003):
Simulations of the inert gas condensation processes.
In: Z. Metallkde., 94 (10), S. 1098-1105. Karl Hanser Verlag, ISSN 0044-3093,
[Artikel]

Nord, J. ; Albe, K. ; Erhart, P. ; Nordlund, K. (2003):
Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride.
In: J. Phys.: Condens. Matter., 15 (32), S. 5649-5662. IOP Publishing, [Artikel]

Busse, C. ; Polop, C. ; Muller, M. ; Albe, K. ; Linke, U. ; Michely, T. (2003):
Stacking-fault nucleation on {I}r(111).
In: Phys. Rev. Lett., 91 (5), S. 56103-1. American Physical Society, [Artikel]

Nord, J. ; Nordlund, K. ; Keinonen, J. ; Albe, K. (2003):
Molecular dynamics study of defect formation in GaN cascades.
In: Nucl. Instr. Meth. B, 202, S. 93-99. Elsevier Science Publishing Company, ISSN 0168-583X,
[Artikel]

Voegeli, W. ; Albe, K. ; Hahn, H. (2003):
Simulation of grain growth in nanocrystalline nickel induced by ion irradiation.
In: Nucl. Instr. Meth. B, 202, S. 230-235. Elsevier, [Artikel]

Mayr, S. G. ; Ashkenazy, Y. ; Albe, K. ; Averback, R. S. (2003):
Mechanisms of radiation-induced viscous flow: Role of point defects.
In: Phys. Rev. Lett., 90 (5), S. 055505-1. American Physical Society, [Artikel]

Albe, K. ; Weirich, T. E. (2003):
Structure and stability of alpha- and beta-Ti2Se. Electron diffraction versus density-functional theory calculations.
In: Acta Crystal. A, Foundations of Crystallography, 59 (Part 1), S. 18-21. WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, [Artikel]

2002

Albe, Karsten ; Klein, Andreas (2002):
Density-functional-theory calculations of electronic band structure of single-crystal and single-layer {WS}2.
In: Phys. Rev. B, 66 (7), S. 073413-1. American Physical Society, [Artikel]

Albe, K. ; Nordlund, K. ; Nord, J. ; Kuronen, A. (2002):
Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs.
In: Phys. Rev. B, 66 (3), S. 035205-1. American Physical Society, [Artikel]

Albe, K. ; Nordlund, K. ; Averback, R. S. (2002):
Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon.
In: Phys. Rev. B, 65 (19), S. 195124-1. American Physical Society, [Artikel]

2001

Ashkenazy, Y. ; Averback, R. S. ; Albe, K. (2001):
Nanocluster rotation on {P}t surfaces: twist boundaries.
In: Phys. Rev. B, 64 (20), S. 205409. American Physical Society, [Artikel]

2000

Jager, H. U. ; Albe, K. (2000):
Molecular-dynamics simulations of steady-state growth of ion-deposited tetrahedral amorphous carbon films.
In: J. Appl. Phys., 88 (2), S. 1129-1135. American Institute of Physics, ISSN 0021-8979,
[Artikel]

Hu, X. Y. ; Albe, K. ; Averback, R. S. (2000):
Molecular-dynamics simulations of energetic {C}-60 impacts on (2x1)-(100) silicon.
In: J. Appl. Phys., 88 (1), S. 49-54. American Institute of Physics, [Artikel]

Albe, Karsten ; Benedek, R. ; Averback, R. S. ; Seidman, D. N. (2000):
Classical interatomic potential for Nb-alumina interfaces.
In: Materials Research Society: Fall Meeting 2000. - Warendale, PA: MRS, 2001.- (MRS proceedings ; 654).- S. AA4.3.2, 654, S. AA4.3.2, Warendale, PA, MRS, 2000 MRS Fall Meeting, [Konferenzveröffentlichung]

Hu, X. ; Albe, Karsten ; Averback, R. S. (2000):
Molecular dynamics simulations of energetic C60 impacts on (2x1)-(100) silicon.
88, In: Journal of applied physics, S. 49. [Artikel]

1998

Albe, K. ; Moller, W. (1998):
Modelling of boron nitride: Atomic scale simulations on thin film growth.
In: Comp. Mat. Sci., 10 (1-4), S. 111-115. Elsevier, [Artikel]

1997

Albe, K (1997):
Theoretical study of boron nitride modifications at hydrostatic pressures.
In: Phys. Rev. B, 55 (10), S. 6203-6210. American Physical Society, [Artikel]

Albe, K. ; Möller, W. ; Heinig, K.-H. (1997):
Computer simulation and boron nitride.
In: Radiation effects and defects in solids, 141 (1-4), S. 85-97. [Artikel]

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