Inhalt mit Marginalienspalte

Journalbeiträge MM

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Number of items at this level: 280.

2019

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, American Physical Society, S. 075401, 3, ISSN 2475-9953,
DOI: 10.1103/PhysRevMaterials.3.075401,
[Online-Edition: https://link.aps.org/doi/10.1103/PhysRevMaterials.3.075401],
[Article]

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, S. 1901220, 31, (25), DOI: 10.1002/adma.201901220,
[Online-Edition: https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.2019012...],
[Article]

Kalcher, Constanze (2019):
Creep of Cu-Zr metallic glasses and metallic glass composites: A molecular dynamics study.
Darmstadt, Technische Universität, [Online-Edition: https://tuprints.ulb.tu-darmstadt.de/8610],
[PhD thesis]

Adjaoud, Omar ; Albe, Karsten (2019):
Influence of microstructural features on the plastic deformation behavior of metallic nanoglasses.
In: Acta Materialia, Pergamon Elsevier Science Ltd, S. 393-400, 168, ISSN 13596454,
DOI: 10.1016/j.actamat.2019.02.033,
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645419...],
[Article]

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, Cambridge University Press, S. 854-866, 34, (5), ISSN 0884-2914,
DOI: 10.1557/jmr.2019.19,
[Online-Edition: https://doi.org/10.1557/jmr.2019.19],
[Article]

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, RSC Publishing, S. 7745-7751, 7, ISSN 2050-7488,
DOI: 10.1039/C9TA01629E,
[Online-Edition: http://dx.doi.org/10.1039/C9TA01629E],
[Article]

Vorotiahin, Ivan (2019):
Domain formation and switching kinetics in thin ferroelectric films conditioned by flexoelectricity, surface screening and chemical strains.
Darmstadt, Technische Universität, [Online-Edition: https://tuprints.ulb.tu-darmstadt.de/8606],
[PhD thesis]

Khachaturyan, Ruben (2019):
POLARIZATION SWITCHING KINETICS IN FERROELECTRIC CERAMICS.
Darmstadt, Technische Universität, [Online-Edition: https://tuprints.ulb.tu-darmstadt.de/8572],
[PhD thesis]

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, IOP Publishing, S. 215401, 31, (21), ISSN 0953-8984,
DOI: 10.1088/1361-648x/ab0931,
[Online-Edition: https://doi.org/10.1088%2F1361-648x%2Fab0931],
[Article]

Mock, Markus (2019):
Diffusion of point defects in oxide-dispersion strengthened steels.
Darmstadt, Technische Universität, [Online-Edition: https://tuprints.ulb.tu-darmstadt.de/8814],
[PhD thesis]

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, Royal Society of Chemistry, S. 22013-22026, 6, (44), ISSN 2050-7488,
DOI: 10.1039/C8TA01012A,
[Online-Edition: https://doi.org/10.1039/c8ta01012a],
[Article]

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

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, WILEY-VCH, S. 1800404(1-16), ISSN 14381656,
DOI: 10.1002/adem.201800404,
[Online-Edition: https://doi.org/10.1002/adem.201800404],
[Article]

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

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

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, S. 225-240, 159, ISSN 13596454,
DOI: 10.1016/j.actamat.2018.07.046,
[Article]

Barragan-Yani, Daniel Antonio (2018):
First-principles study of dislocations in Cu(In,Ga)Se2 solar cell absorbers.
Darmstadt, Technische Universität, [Online-Edition: https://tuprints.ulb.tu-darmstadt.de/8195],
[PhD thesis]

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, S. 57-71, 160, ISSN 13596454,
DOI: 10.1016/j.actamat.2018.08.041,
[Online-Edition: https://doi.org/10.1016/j.actamat.2018.08.041],
[Article]

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, AMER PHYSICAL SOC, S. 024048, 10, (2), ISSN 2331-7019,
DOI: 10.1103/PhysRevApplied.10.024048,
[Article]

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

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

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, WILEY-VCH Verlag, S. 1491-1511, 6, (8), ISSN 2194-4296,
DOI: 10.1002/ente.201800166,
[Article]

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, S. 065004, 26, (6), ISSN 0965-0393,
DOI: 10.1088/1361-651X/aacbed,
[Online-Edition: https://doi.org/10.1088/1361-651X/aacbed],
[Article]

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, S. 139-151, 21, (2), ISSN 15608034,
DOI: 10.15407/spqeo21.02.139,
[Online-Edition: https://doi.org/10.15407/spqeo21.02.139],
[Article]

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, Elsevier, S. 205-214, 156, ISSN 13596454,
DOI: 10.1016/j.actamat.2018.06.036,
[Online-Edition: https://doi.org/10.1016/j.actamat.2018.06.036],
[Article]

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, Elsevier, S. 196-210, 152, ISSN 09270256,
DOI: 10.1016/j.commatsci.2018.04.044,
[Online-Edition: https://doi.org/10.1016/j.commatsci.2018.04.044],
[Article]

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, ACS Publications, S. 6549-6560, 57, (11), ISSN 0020-1669,
DOI: 10.1021/acs.inorgchem.8b00661,
[Online-Edition: https://doi.org/10.1021/acs.inorgchem.8b00661],
[Article]

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, WILEY-VCH Verlag, Weinhem, Germany, S. 1519-1525, 6, (8), ISSN 2194-4296,
DOI: 10.1002/ente.201800140,
[Article]

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, S. 165705 (9), 123, (16), ISSN 0021-8979,
DOI: 10.1063/1.5026483,
[Online-Edition: https://doi.org/10.1063/1.5026483],
[Article]

Genenko, Yuri A. ; Khachaturyan, R. ; Schultheiß, Jan ; Ossipova, Elena ; Daniels, John E. ; Koruza, Jurij (2018):
Stochastic multistep polarization switching in ferroelectrics.
In: Physical Review B, American Physical Society, S. 144101, 97, (14), ISSN 1098-0121,
DOI: 10.1103/PhysRevB.97.144101,
[Online-Edition: https://doi.org/10.1103/PhysRevB.97.144101],
[Article]

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, Royal Society of Chemistry, S. 4658-4669, 6, (11), ISSN 2050-7488,
DOI: 10.1039/c7ta09427b,
[Online-Edition: https://doi.org/10.1039/c7ta09427b],
[Article]

Ghorbani, Elaheh ; Albe, Karsten (2018):
Intrinsic point defects in β-In2S3 studied by means of hybrid density-functional theory.
In: Journal of Applied Physics, American Institute of Physics, S. 103103 (1-6), 123, (10), ISSN 0021-8979,
DOI: 10.1063/1.5020376,
[Online-Edition: https://doi.org/10.1063/1.5020376],
[Article]

Sadowski, Marcel ; Sicolo, Sabrina ; Albe, Karsten (2018):
Defect thermodynamics and interfacial instability of crystalline Li_4P_2S_6.
In: Solid State Ionics, S. 53-60, 319, ISSN 01672738,
DOI: 10.1016/j.ssi.2018.01.047,
[Online-Edition: https://doi.org/10.1016/j.ssi.2018.01.047],
[Article]

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, S. 5136-5137, 8, (10), ISSN 2046-2069,
DOI: 10.1039/c7ra12219e,
[Online-Edition: https://doi.org/10.1039/c7ra12219e],
[Article]

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, S. 015402 (1-9), 2, (1), ISSN 2475-9953,
DOI: 10.1103/PhysRevMaterials.2.015402,
[Online-Edition: https://doi.org/10.1103/PhysRevMaterials.2.015402],
[Article]

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, S. 83-91, 319, ISSN 01672738,
DOI: 10.1016/j.ssi.2018.01.046,
[Online-Edition: https://doi.org/10.1016/j.ssi.2018.01.046],
[Article]

Scudino, Sergio ; Şopu, Daniel (2018):
Strain Distribution Across an Individual Shear Band in Real and Simulated Metallic Glasses.
In: Nano Letters, American Chemical Society, ISSN 1530-6984,
DOI: 10.1021/acs.nanolett.7b04816,
[Online-Edition: https://doi.org/10.1021/acs.nanolett.7b04816],
[Article]

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, S. 024102(17), 97, (2), ISSN 2469-9950,
DOI: 10.1103/PhysRevB.97.024102,
[Online-Edition: https://doi.org/10.1103/PhysRevB.97.024102],
[Article]

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, Royal Society of Chemistry, S. 7226-7231, 6, (27), ISSN 2050-7526,
DOI: 10.1039/c8tc01341a,
[Online-Edition: https://doi.org/10.1039/c8tc01341a],
[Article]

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, Royal Society of Chemistry, S. 12156-12162, 10, ISSN 2040-3364,
DOI: 10.1039/C8NR01261J,
[Online-Edition: http://dx.doi.org/10.1039/C8NR01261J],
[Article]

2017

Adjaoud, Omar ; Albe, Karsten (2017):
Microstructure formation of metallic nanoglasses: Insights from molecular dynamics simulations.
In: Acta Materialia, S. 322-330, 145, ISSN 13596454,
DOI: 10.1016/j.actamat.2017.12.014,
[Online-Edition: https://doi.org/10.1016/j.actamat.2017.12.014],
[Article]

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, S. 215106, 122, (21), ISSN 0021-8979,
DOI: 10.1063/1.5004058,
[Online-Edition: https://doi.org/10.1063/1.5004058],
[Article]

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, S. 174112 (8), 96, (17), ISSN 2469-9950,
DOI: 10.1103/PhysRevB.96.174112,
[Online-Edition: https://doi.org/10.1103/PhysRevB.96.174112],
[Article]

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, S. 184108-(11), 96, (18), ISSN 2469-9950,
DOI: 10.1103/PhysRevB.96.184108,
[Online-Edition: https://doi.org/10.1103/PhysRevB.96.184108],
[Article]

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,
[Online-Edition: https://doi.org/10.1103/PhysRevB.96.184107],
[Article]

Şopu, D. ; Stukowski, A. ; Stoica, M. ; Scudino, S. (2017):
Atomic-Level Processes of Shear Band Nucleation in Metallic Glasses.
In: Physical Review Letters, American Physical Society, S. 195503(1, 119, (19), ISSN 0031-9007,
DOI: 10.1103/PhysRevLett.119.195503,
[Online-Edition: https://doi.org/10.1103/PhysRevLett.119.195503],
[Article]

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, Carl Hanser Verlag GmbH & Co. KG, S. 920-932, 108, (11), ISSN 1862-5282,
DOI: 10.3139/146.111517,
[Online-Edition: https://doi.org/10.3139/146.111517],
[Article]

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, ACS Publications, S. 11409-11416, 11, (11), ISSN 1936-0851,
DOI: 10.1021/acsnano.7b06031,
[Online-Edition: https://doi.org/10.1021/acsnano.7b06031],
[Article]

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, S. 959-970, 108, (11), ISSN 1862-5282,
DOI: 10.3139/146.111560,
[Online-Edition: https://doi.org/10.3139/146.111560],
[Article]

Zepeda-Ruiz, Luis A. ; Stukowski, Alexander ; Oppelstrup, Tomas ; Bulatov, Vasily V. (2017):
Probing the limits of metal plasticity with molecular dynamics simulations.
In: Nature, ISSN 0028-0836,
DOI: 10.1038/nature23472,
[Online-Edition: https://doi.org/10.1038/nature23472],
[Article]

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, ACS Publications, S. 7675-7685, 29, (18), ISSN 0897-4756,
DOI: 10.1021/acs.chemmater.7b00890,
[Online-Edition: https://doi.org/10.1021/acs.chemmater.7b00890],
[Article]

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

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, ISSN 00027820,
[Online-Edition: https://doi.org/10.1111/jace.15207],
[Article]

Kalcher, Constanze ; Brink, Tobias ; Rohrer, Jochen ; Stukowski, Alexander ; Albe, Karsten (2017):
Interface-controlled creep in metallic glass composites.
In: Acta Materialia, S. 251-260, 141, ISSN 13596454,
DOI: 10.1016/j.actamat.2017.08.058,
[Online-Edition: https://doi.org/10.1016/j.actamat.2017.08.058],
[Article]

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, S. 105106 (1-10), 122, (10), ISSN 0021-8979,
[Online-Edition: https://doi.org/10.1063/1.4990950],
[Article]

Sadowski, Marcel (2017):
Ab-initio calculations of structure and properties of lithium thiophosphates (V2).
Darmstadt, TU Darmstadt, [Master thesis]

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, S. 054113 (1--10), 96, (5), ISSN 2469-9950,
[Online-Edition: https://doi.org/10.1103/PhysRevB.96.054113],
[Article]

Kalcher, Constanze ; Adjaoud, Omar ; Rohrer, Jochen ; Stukowski, Alexander ; Albe, Karsten (2017):
Reinforcement of nanoglasses by interface strengthening.
In: Scripta Materialia, S. 115-119, 141, ISSN 13596462,
[Online-Edition: https://doi.org/10.1016/j.scriptamat.2017.08.004],
[Article]

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, S. 8958-8965, 5, (35), ISSN 2050-7526,
DOI: 10.1039/C7TC03031B,
[Online-Edition: https://doi.org/10.1039/C7TC03031B],
[Article]

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, S. 103-112, 90, ISSN 09669795,
[Online-Edition: https://doi.org/10.1016/j.intermet.2017.05.023],
[Article]

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, S. 065015-(1, 25, (6), ISSN 0965-0393,
[Online-Edition: https://doi.org/10.1088/1361-651X/aa7862],
[Article]

Mock, Markus ; Albe, Karsten (2017):
Diffusion of yttrium in bcc-iron studied by kinetic Monte Carlo simulations.
In: Journal of Nuclear Materials, Elsevier, S. 157-164, 494, ISSN 00223115,
DOI: 10.1016/j.jnucmat.2017.07.021,
[Online-Edition: https://doi.org/10.1016/j.jnucmat.2017.07.021],
[Article]

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, S. 85-92, 137, ISSN 13596454,
[Online-Edition: https://doi.org/10.1016/j.actamat.2017.07.033],
[Article]

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, IOP Publishing, S. 085005, 30, (8), ISSN 0953-2048,
DOI: 10.1088/1361-6668/aa73bc,
[Online-Edition: https://doi.org/10.1088/1361-6668/aa73bc],
[Article]

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,
[Online-Edition: http://doi.org/10.1016/j.actamat.2017.05.070],
[Article]

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

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, S. 195209 (6), 95, (19), ISSN 2469-9950,
[Online-Edition: http://doi.org/10.1103/PhysRevB.95.195209],
[Article]

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, S. 055003 (1-9), 25, (5), ISSN 0965-0393,
[Online-Edition: http://doi.org/10.1088/1361-651X/aa6ecf],
[Article]

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, S. 124-133, 354, ISSN 03787753,
[Online-Edition: http://doi.org/10.1016/j.jpowsour.2017.04.005],
[Article]

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, IOP Publishing, S. 045303 (1--14), 50, ISSN 0022-3727,
[Article]

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, S. 74-77, 130, ISSN 13596462,
[Online-Edition: https://doi.org/10.1016/j.scriptamat.2016.11.006],
[Article]

Lenchuk, Olena (2017):
DENSITY-FUNCTIONAL THEORY CALCULATIONS OF SOLUTES IN MOLYBDENUM GRAIN BOUNDARIES.
Darmstadt, Technische Universität, [Online-Edition: http://tuprints.ulb.tu-darmstadt.de/6671],
[PhD thesis]

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, S. 115203(11), 95, (11), ISSN 2469-9950,
[Online-Edition: http://doi.org/10.1103/PhysRevB.95.115203],
[Article]

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, ACS Publications, S. 3441-3453, 29, (8), ISSN 0897-4756,
DOI: 10.1021/acs.chemmater.6b05075,
[Online-Edition: https://doi.org/10.1021/acs.chemmater.6b05075],
[Article]

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, S. 4368-4375, 5, (9), ISSN 2050-7488,
[Online-Edition: http://doi.org/10.1039/C6TA10566A],
[Article]

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, S. 922-927, 17, (2), ISSN 1530-6984,
[Online-Edition: http://doi.org/10.1021/acs.nanolett.6b04247],
[Article]

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., American Institute of Physics, S. 024103, 121, (2), ISSN 0021-8979,
[Article]

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, S. 014104 (1, 95, (1), ISSN 2469-9950,
[Online-Edition: http://doi.org/10.1103/PhysRevB.95.014104],
[Article]

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, [Online-Edition: http://tuprints.ulb.tu-darmstadt.de/5858],
[PhD thesis]

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, [Online-Edition: http://tuprints.ulb.tu-darmstadt.de/6517],
[PhD thesis]

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, S. 224203(1, 94, (22), ISSN 2469-9950,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.94.224203],
[Article]

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, S. 1-9, 171, (12), ISSN 0010-7999,
[Online-Edition: http://dx.doi.org/10.1007/s00410-016-1308-y],
[Article]

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, S. 8764-8773, 28, (23), ISSN 0897-4756,
[Online-Edition: http://doi.org/10.1021/acs.chemmater.6b04175],
[Article]

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., Royal Society of Chemistry, S. 156-171, 45, (1), ISSN 1477-9226,
[Online-Edition: http://doi.org/10.1039/c5dt03141a],
[Article]

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, S. 1134-1145, 100, (3), ISSN 00027820,
DOI: 10.1111/jace.14626,
[Online-Edition: https://doi.org/10.1111/jace.14626],
[Article]

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, S. 174101(1, 94, (17), ISSN 2469-9950,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.94.174101],
[Article]

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, S. 094113, 94, (9), ISSN 2469-9950,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.94.094113],
[Article]

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, APS Publishing, S. 100104 (1, 94, (10), ISSN 2469-9950,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.94.100104],
[Article]

Sicolo, Sabrina ; Albe, Karsten (2016):
First-principles calculations on structure and properties of amorphous Li5P4O8N3 (LiPON).
In: Journal of Power Sources, S. 382-390, 331, ISSN 03787753,
[Online-Edition: http://dx.doi.org/10.1016/j.jpowsour.2016.09.059],
[Article]

Stukowski, Alexander (2016):
Visualization and Analysis Strategies for Atomistic Simulations.
In: Multiscale Materials Modeling for Nanomechanics, Springer International Publishing, S. 317-336, [Online-Edition: http://dx.doi.org/10.1007/978-3-319-33480-6_10],
[Book section]

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, S. 092601 (1, 109, (9), ISSN 0003-6951,
[Online-Edition: http://doi.org/10.1063/1.4961672],
[Article]

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, S. 31739 (1-11), 6, ISSN 2045-2322,
[Online-Edition: http://doi.org/10.1038/srep31739],
[Article]

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, S. 064103-1, 120, (6), ISSN 0021-8979,
[Online-Edition: http://dx.doi.org/10.1063/1.4960691],
[Article]

Moradabadi, Ashkan ; Kaghazchi, Payam (2016):
Thermodynamics and kinetics of defects in Li2S.
In: Applied Physics Letters, S. 213906, 108, (21), ISSN 0003-6951,
[Online-Edition: http://dx.doi.org/10.1063/1.4952434],
[Article]

Adjaoud, Omar ; Albe, Karsten (2016):
Interfaces and interphases in nanoglasses: Surface segregation effects and their implications on structural properties.
In: Acta Materialia, S. 284-292, 113, ISSN 13596454,
[Online-Edition: http://dx.doi.org/10.1016/j.actamat.2016.05.002],
[Article]

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, S. 194-205, 113, ISSN 13596454,
[Online-Edition: http://dx.doi.org/10.1016/j.actamat.2016.05.015],
[Article]

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, S. 054005-(1, 5, (5), ISSN 2331-7019,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevApplied.5.054005],
[Article]

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, S. 10466-10475, 120, (19), ISSN 1932-7447,
[Online-Edition: http://dx.doi.org/10.1021/acs.jpcc.6b02567],
[Article]

Zhang, Zhibo ; Stukowski, Alexander ; Urbassek, Herbert M. (2016):
Interplay of dislocation-based plasticity and phase transformation during Si nanoindentation.
In: Computational Materials Science, S. 82-89, 119, ISSN 09270256,
[Online-Edition: http://dx.doi.org/10.1016/j.commatsci.2016.03.039],
[Article]

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, S. 1-13, ISSN 18626254,
[Online-Edition: http://dx.doi.org/10.1002/pssr.201510440],
[Article]

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, IOP Publishing, S. 035007, 24, (3), ISSN 0965-0393,
[Online-Edition: http://dx.doi.org/10.1088/0965-0393/24/3/035007],
[Article]

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, S. 044301-1, 119, (4), ISSN 0021-8979,
[Online-Edition: http://dx.doi.org/10.1063/1.4939867],
[Article]

Goel, Saurav ; Kovalchenko, Andrii ; Stukowski, Alexander ; Cross, Graham (2016):
Influence of microstructure on the cutting behaviour of silicon.
In: Acta Materialia, S. Acta Materialia 105 (2016) (464-478), 105, ISSN 13596454,
[Online-Edition: http://dx.doi.org/10.1016/j.actamat.2015.11.046],
[Article]

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, American Institute of Physics, Melville, NY, USA, S. 012907, 108, (1), ISSN 0003-6951,
DOI: 10.1063/1.4939684,
[Online-Edition: https://doi.org/10.1063/1.4939684],
[Article]

Hang, Tian ; Glaum, Julia ; Genenko, Yuri A. ; Phung, Toan ; Hoffman, Mark (2016):
Investigation of partial discharge in piezoelectric ceramics.
In: Acta Materialia, S. 284-291, 102, ISSN 13596454,
[Online-Edition: http://dx.doi.org/10.1016/j.actamat.2015.09.031],
[Article]

2015

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

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, S. 1873-1881, 51, ISSN 0022-2461,
[Online-Edition: http://dx.doi.org/10.1007/s10853-015-9494-y],
[Article]

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, S. 134104(1, 118, (13), ISSN 0021-8979,
[Online-Edition: http://dx.doi.org/10.1063/1.4932641],
[Article]

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, American Chemical Society, S. 5907-5914, 27, (17), ISSN 1520-5002,
DOI: 10.1021/acs.chemmater.5b01706,
[Article]

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, ACS Publications, S. 5907-5914, 27, (17), ISSN 0897-4756,
[Online-Edition: http://dx.doi.org/10.1021/acs.chemmater.5b01706],
[Article]

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, S. 123101107 , 123101(1, 107, (12), ISSN 0003-6951,
[Online-Edition: http://dx.doi.org/10.1063/1.4931353],
[Article]

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

Meyer, Kai-Christian ; Gröting, Melanie ; Albe, Karsten (2015):
Octahedral tilt transitions in the relaxor ferroelectric Na1/2Bi1/2TiO3.
In: Journal of Solid State Chemistry, S. 117-122, 227, ISSN 00224596,
[Online-Edition: http://dx.doi.org/10.1016/j.jssc.2015.03.023],
[Article]

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, S. 243909(1-6), 117, (24), ISSN 0021-8979,
[Online-Edition: http://dx.doi.org/10.1063/1.4922982],
[Article]

Erhart, Paul ; Albe, Karsten (2015):
Dopants and dopant–vacancy complexes in tetragonal lead titanate: A systematic first principles study.
In: Computational Materials Science, Elsevier Science Publishing, S. 224-230, 103, ISSN 09270256,
[Online-Edition: http://dx.doi.org/10.1016/j.commatsci.2015.02.029],
[Article]

Rohrer, Jochen ; Moradabadi, Ashkan ; Albe, Karsten ; Kaghazchi, Payam (2015):
On the origin of anisotropic lithiation of silicon.
In: Journal of Power Sources, Elsevier, S. 221-227, 293, ISSN 03787753,
[Online-Edition: http://dx.doi.org/10.1016/j.jpowsour.2015.05.057],
[Article]

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, Elsevier, S. 144-155, 93, [Article]

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, American Physical Society, S. 184108(1-13), 91, (18), [Online-Edition: http://dx.doi.org/10.1103/PhysRevB.91.184108],
[Article]

Brink, Tobias ; Şopu, Daniel ; Albe, Karsten (2015):
Solid-state amorphization of Cu nanolayers embedded in aCu64Zr36glass.
In: Physical Review B, S. 184103(1-10), 91, (18), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.91.184103],
[Article]

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, S. 537-545, 6, ISSN 2190-4286,
[Online-Edition: http://dx.doi.org/10.3762/bjnano.6.56],
[Article]

Genenko, Yuri A. ; Glaum, Julia ; Hoffmann, Michael J. ; Albe, Karsten (2015):
Mechanisms of aging and fatigue in ferroelectrics.
In: Materials Science and Engineering: B, Elsevier Science Publishing, S. 52-82, 192, ISSN 09215107,
[Online-Edition: http://dx.doi.org/10.1016/j.mseb.2014.10.003],
[Article]

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, S. 26-51, 192, ISSN 09215107,
[Online-Edition: http://dx.doi.org/10.1016/j.mseb.2014.10.014],
[Article]

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, S. 3-15, 192, ISSN 09215107,
[Online-Edition: http://dx.doi.org/10.1016/j.mseb.2014.11.014],
[Article]

Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten (2015):
Solubility of zirconium and silicon in molybdenum studied by first-principles calculations.
In: Scripta Materialia, Elsevier Science Publishing, S. 1-4, 97, ISSN 13596462,
[Online-Edition: http://dx.doi.org/10.1016/j.scriptamat.2014.10.007],
[Article]

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, John Wiley & Sons, Ltd, S. 717-733, 23, ISSN 10627995,
[Online-Edition: http://dx.doi.org/10.1002/pip.2485],
[Article]

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, Elsevier Science Publishing, S. 22-26, 341, ISSN 0168583X,
[Online-Edition: http://dx.doi.org/10.1016/j.nimb.2014.06.036],
[Article]

Stukowski, Alexander (2014):
A triangulation-based method to identify dislocations in atomistic models.
In: Journal of the Mechanics and Physics of Solids, Elsevier Science Publishing, S. 314-319, 70, ISSN 00225096,
[Online-Edition: http://dx.doi.org/10.1016/j.jmps.2014.06.009],
[Article]

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, Elsevier Science Publishing, S. 390-403, 613, ISSN 09215093,
[Online-Edition: http://dx.doi.org/10.1016/j.msea.2014.07.001],
[Article]

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

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, AIP Publishing LLC, S. 043704, 116, (4), ISSN 0021-8979,
[Online-Edition: http://dx.doi.org/10.1063/1.4891216],
[Article]

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, S. 044109(1-6), 116, (4), ISSN 0021-8979,
[Online-Edition: http://dx.doi.org/10.1063/1.4891259],
[Article]

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, ACS Publications, S. 5911-5921, 53, (12), ISSN 0020-1669,
[Online-Edition: http://dx.doi.org/10.1021/ic402988y],
[Article]

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

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, Elsevier Science Publishing, S. 92-102, 88, ISSN 09270256,
[Online-Edition: http://dx.doi.org/10.1016/j.commatsci.2014.02.047],
[Article]

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, S. 138-144, 213, ISSN 00224596,
[Online-Edition: http://dx.doi.org/10.1016/j.jssc.2014.02.017],
[Article]

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

Yampolskii, Sergey V. ; Genenko, Yuri A. (2014):
Magnetic cloaking by a paramagnet/superconductor cylindrical tube in the critical state.
In: Applied Physics Letters, AIP Publishing LLC, S. 143504, 104, (14), ISSN 0003-6951,
[Online-Edition: http://dx.doi.org/10.1063/1.4870841],
[Article]

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, APS, S. 135501, 112, [Online-Edition: http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.112...],
[Article]

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, S. 104102, 115, (10), ISSN 0021-8979,
[Online-Edition: http://dx.doi.org/10.1063/1.4867984],
[Article]

Stukowski, Alexander (2014):
Computational Analysis Methods in Atomistic Modeling of Crystals.
In: JOM, Springer US , S. 399-407, 66, (3), ISSN 1047-4838,
[Online-Edition: http://dx.doi.org/10.1007/s11837-013-0827-5],
[Article]

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, Elsevier Science Publishing, S. 163-174, 84, ISSN 09270256,
[Online-Edition: http://dx.doi.org/10.1016/j.commatsci.2013.12.011],
[Article]

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, Elsevier Science Publishing, S. 9-15, 10, ISSN 15741818,
[Online-Edition: http://dx.doi.org/10.1016/j.hedp.2013.10.007],
[Article]

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, S. 084110, 115, (8), ISSN 0021-8979,
[Online-Edition: http://dx.doi.org/10.1063/1.4866359],
[Article]

Gröting, Melanie ; Albe, Karsten (2014):
Theoretical prediction of morphotropic compositions in Na1/2Bi1/2TiO3-based solid solutions from transition pressures.
In: Physical Review B, S. 054105(1-9), 89, (5), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.89.054105],
[Article]

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, S. 014103(1-13), 115, (1), ISSN 00218979,
[Online-Edition: http://dx.doi.org/10.1063/1.4860335],
[Article]

Rohrer, Jochen ; Kaghazchi, Payam (2014):
Structure Sensitivity in the Decomposition of Ethylene Carbonate on Si Anodes.
In: ChemPhysChem, WILEY-VCH Verlag GmbH & Co. KGaA, S. n/a-n/a, ISSN 14394235,
[Online-Edition: http://dx.doi.org/10.1002/cphc.201402456],
[Article]

Yampolskii, Sergey V. ; Genenko, Yuri A. (2014):
Magnetic detectability of a finite size paramagnet/superconductor cylindrical cloak.
In: Applied Physics Letters, AIP Publishing LLC, S. 033501, 104, (3), ISSN 0003-6951,
[Online-Edition: http://dx.doi.org/10.1063/1.4862265],
[Article]

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, Elsevier Science Publishing, S. 94-103, 67, ISSN 01676636,
[Online-Edition: http://dx.doi.org/10.1016/j.mechmat.2013.06.004],
[Article]

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, R. 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, [Online-Edition: http://www.eupvsec-proceedings.com/proceedings?paper=16560],
[Article]

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, AIP Publishing LLC, S. 193902, 114, (19), ISSN 00218979,
[Online-Edition: http://dx.doi.org/10.1063/1.4827176],
[Article]

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, S. 152904(1-5), 103, (15), ISSN 00036951,
[Online-Edition: http://dx.doi.org/10.1063/1.4824730],
[Article]

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, S. 554-566, 4, ISSN 2190-4286,
[Online-Edition: http://dx.doi.org/10.3762/bjnano.4.64],
[Article]

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, [Online-Edition: http://tuprints.ulb.tu-darmstadt.de/3634],
[PhD thesis]

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, S. 542-553, 4, ISSN 2190-4286,
[Online-Edition: http://dx.doi.org/10.3762/bjnano.4.63],
[Article]

Genenko, Yuri A. ; Wehner, Jens ; von Seggern, Heinz (2013):
Self-consistent model of polarization switching kinetics in disordered ferroelectrics.
In: Journal of Applied Physics, AIP Publishing LLC, S. 084101(1-6), 114, (8), ISSN 00218979,
[Online-Edition: http://dx.doi.org/10.1063/1.4818951],
[Article]

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, IOP Publishing, S. 105001, 26, (10), ISSN 0953-2048,
[Online-Edition: http://dx.doi.org/10.1088/0953-2048/26/10/105001],
[Article]

Rohrer, Jochen ; Albe, Karsten (2013):
Insights into Degradation of Si Anodes from First-Principle Calculations.
In: The Journal of Physical Chemistry C, ACS Publications, S. 18796-18803, 117, (37), ISSN 1932-7447,
[Online-Edition: http://dx.doi.org/10.1021/jp401379d],
[Article]

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, IOP Publishing, S. 065004, 21, (6), ISSN 0965-0393,
[Online-Edition: http://dx.doi.org/10.1088/0965-0393/21/6/065004],
[Article]

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, S. 045428, 88, (4), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.88.045428],
[Article]

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, American Physical Society, S. 024107(1-10), 88, (2), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.88.024107],
[Article]

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, American Physical Society, S. 245203-(16), 87, (24), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.87.245203],
[Article]

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, AIP Publishing LLC, S. 181910, 102, (18), ISSN 00036951,
[Online-Edition: http://dx.doi.org/10.1063/1.4804630],
[Article]

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

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, S. 173-179, 4, ISSN 2190-4286,
[Online-Edition: http://dx.doi.org/10.3762/bjnano.4.17],
[Article]

Gröting, Melanie (2013):
Ab-initio Calculations of the Relaxor Ferroelectric Na1/2Bi1/2TiO3 and its Solid Solutions.
TU Darmstadt, [Online-Edition: http://tuprints.ulb.tu-darmstadt.de/3481],
[PhD thesis]

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, [Online-Edition: http://tuprints.ulb.tu-darmstadt.de/3497],
[PhD thesis]

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, The IEEE Council on Superconductivity , S. 8000404, 23, (3), ISSN 1051-8223,
[Online-Edition: http://dx.doi.org/10.1109/TASC.2012.2232695],
[Article]

Schäfer, Jonathan (2013):
Atomistic simulations of plasticity in nanocrystalline alloys.
Darmstadt, TU Darmstadt, [Online-Edition: http://tuprints.ulb.tu-darmstadt.de/3354],
[PhD thesis]

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, AIP Publishing LLC, S. 143501, 114, (14), ISSN 00218979,
[Online-Edition: http://dx.doi.org/10.1063/1.4821763],
[Article]

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, American Physical Society, S. 134118(1-10), 86, (13), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.86.134118],
[Article]

Schäfer, Jonathan ; Albe, Karsten (2012):
Competing deformation mechanisms in nanocrystalline metals and alloys: Coupled motion versus grain boundary sliding.
In: Acta Materialia, Elsevier Science Publishing Company, S. 6076-6085, 60, (17), [Online-Edition: http://dx.doi.org/10.1016/j.actamat.2012.07.044],
[Article]

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

Diehm, P. Manuel ; Ágoston, Péter ; Albe, Karsten (2012):
Size-Dependent Lattice Expansion in Nanoparticles: Reality or Anomaly?
In: ChemPhysChem, WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, S. 2443-2454, 13, (10), ISSN 14394235,
[Online-Edition: http://dx.doi.org/10.1002/cphc.201200257],
[Article]

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, Elsevier Science Publishing Company, S. 307-313, 546, (307), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S0921509312...],
[Article]

Ritter, Yvonne ; Albe, Karsten (2012):
Chemical and topological order in shear bands of Cu64Zr36 and Cu36Zr64 glasses.
In: J. Appl. Phys., American Institute of Physics, S. 103527, 111, (10), ISSN 0021-8979,
[Online-Edition: http://jap.aip.org/resource/1/japiau/v111/i10/p103527_s1],
[Article]

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., American Institute of Physics, S. 112602-1, 100, (11), [Online-Edition: http://dx.doi.org/10.1063/1.3693614],
[Article]

Schäfer, Jonathan ; Albe, Karsten (2012):
Influence of solutes on the competition between mesoscopic grain boundary sliding and coupled grain boundary motion.
In: Scripta Materialia, Elsevier Science Publishing Company, S. 315-317, 66, (5), [Online-Edition: http://dx.doi.org/10.1016/j.scriptamat.2011.11.031],
[Article]

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, WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, S. 10-19, 14, (1-2), [Online-Edition: http://onlinelibrary.wiley.com/doi/10.1002/adem.201100178/ab...],
[Article]

Ritter, Yvonne (2012):
Molecular Dynamics Simulations of Structure-Property Relationships in Cu-Zr Metallic Glasses.
Darmstadt, TU Darmstadt, [Online-Edition: urn:nbn:de:tuda-tuprints-28685],
[PhD thesis]

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, Beilstein Institut, S. 1-11, 3, [Online-Edition: http://www.beilstein-journals.org/bjnano/single/articleFullT...],
[Article]

2011

Agoston, Peter (2011):
Point defect and surface properties of In2O3 and SnO2: A comparative study by first-principles methods.
Darmstadt, TU Darmstadt, [Online-Edition: urn:nbn:de:tuda-tuprints-27811],
[PhD thesis]

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., American Institute of Physics, S. 109905-1-109905-2, 110, (10), [Online-Edition: http://jap.aip.org/resource/1/japiau/v110/i10/p109905_s1],
[Article]

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, Elsevier Science Publishing Company, S. 7082-7094, 59, (18), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645411...],
[Article]

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, Elsevier Science Publishing Company, S. 6588-6593, 59, (17), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645411...],
[Article]

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, Elsevier Science Publishing Company, S. 660-663, 65, (8), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359646211...],
[Article]

Pohl, Johan ; Klein, Andreas ; Albe, Karsten (2011):
Role of copper interstitials in CuInSe2: First-principles calculations.
In: Physical Review B, S. 121201, 84, (12), ISSN 1098-0121,
[Online-Edition: http://prb.aps.org/abstract/PRB/v84/i12/e121201],
[Article]

Sopu, Daniel (2011):
Molecular Dynamics Simulations of Metallic Nanoglasses.
TU Darmstadt, [Online-Edition: urn:nbn:de:tuda-tuprints-28453],
[PhD thesis]

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., American Institute of Physics, S. 081910, 99, (8), [Online-Edition: http://apl.aip.org/resource/1/applab/v99/i8/p081910_s1],
[Article]

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, IOP Publishing, S. 334203, 23, (33), ISSN 0953-8984,
[Online-Edition: http://dx.doi.org/10.1088/0953-8984/23/33/334203],
[Article]

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, Elsevier Science Publishing Company, S. 2041-2046, 184, (8), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S0022459611...],
[Article]

Agoston, Peter ; Albe, Karsten (2011):
Thermodynamic stability, stoichiometry, and electronic structure of bcc-In2O3 surfaces.
In: Phys. Rev. B, American Physical Society, S. 1-20, 84, (045311), [Online-Edition: http://prb.aps.org/abstract/PRB/v84/i4/e045311],
[Article]

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, American Physical Society, S. 245416, 83, (24), [Online-Edition: http://prb.aps.org/abstract/PRB/v83/i24/e245416],
[Article]

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), Hanser, S. 743-747, 102, (6), ISSN 18625282,
[Article]

Li, W. N. ; Duan, H. L. ; Albe, K. ; Weissmueller, J. (2011):
Line stress of step edges at crystal surfaces.
In: Surface Science, Elsevier Science Publishing Company, S. 947-957, 605, (9-10), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S0039602811...],
[Article]

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., Elsevier Science Publishing Company, S. 2957-2968, 59, (8), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645411...],
[Article]

Agoston, Peter ; Albe, Karsten (2011):
Disordered reconstructions of the reduced SnO2-(110) surface.
In: Surf. Sci., Elsevier Science Publishing Company, S. 714-722, 605, (7-8), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S0039602811...],
[Article]

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, American Physical Society, S. 100202-4, 83, (10), [Online-Edition: http://prb.aps.org/abstract/PRB/v83/i10/e100202],
[Article]

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, S. 069602(1-1), 106, (6), ISSN 0031-9007,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.106.069602],
[Article]

Koerber, Christoph ; Wachau, André ; Agoston, Peter ; Albe, Karsten ; Klein, Andreas (2011):
Self-limited oxygen exchange kinetics at SnO2 surfaces.
In: Phys. Chem. Chem. Phys., Royal Society of Chemistry Publishing, S. 3223-3226, 13, (8), [Online-Edition: http://pubs.rsc.org/en/Content/ArticleLanding/2011/CP/c0cp01...],
[Article]

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, American Physical Society, S. 224103, 82, (22), [Online-Edition: http://prb.aps.org/abstract/PRB/v82/i22/e224103],
[Article]

Stukowski, Alexander ; Albe, Karsten (2010):
Extracting dislocations and non-dislocation crystal defects from atomistic simulation data.
In: Mod. Sim. Mat. Sci. Eng., IOP Publishing, S. 085001-13, 18, (8), [Online-Edition: http://iopscience.iop.org/0965-0393/18/8/085001/],
[Article]

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, S. 053511, 108, (5), ISSN 00218979,
[Online-Edition: http://jap.aip.org/resource/1/japiau/v108/i5/p053511_s1],
[Article]

Suffner, Jens ; Agoston, Peter ; Kling, Jens ; Hahn, Horst (2010):
Chemical vapor synthesis of fluorine-doped SnO2 (FTO) nanoparticles.
In: J. Nanoparticle Res., Springer, S. 2579-2588, 12, (7), ISSN 1388-0764,
[Online-Edition: http://www.springerlink.com/content/n33036978k770mm8/],
[Article]

Stukowski, Alexander (2010):
Atomic-scale modeling of nanostructured metals and alloys.
Institut für Materialwissenschaft, TU Darmstadt, [Online-Edition: urn:nbn:de:tuda-tuprints-22391],
[PhD thesis]

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., American Institute of Physics, S. 109905-1, 108, (2), ISSN 0021-8979,
[Online-Edition: http://jap.aip.org/resource/1/japiau/v110/i10/p109905_s1],
[Article]

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, American Institute of Physics, S. 114113, 107, (11), ISSN 0021-8979,
[Online-Edition: http://dx.doi.org/10.1063/1.3437631],
[Article]

Agoston, Peter ; Albe, Karsten (2010):
Ab initio modeling of diffusion in indium oxide.
In: Physical Review B, American Physical Society, S. 195205-11, 81, (19), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.81.195205],
[Article]

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, Elsevier Science Publishing Company, S. 1411-1415, 312, (8), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S0022024809...],
[Article]

Stukowski, Alexander ; Albe, Karsten (2010):
Dislocation detection algorithm for atomistic simulations.
In: Mod. Sim. Mat. Sci. Eng., IOP Publishing, S. 025016-15, 18, (2), [Online-Edition: http://iopscience.iop.org/0965-0393/18/2/025016/],
[Article]

2009

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, S. 245501(1-4), 103, (24), ISSN 0031-9007,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.103.245501],
[Article]

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, S. 1327-1340, 223, (10-11), ISSN 0942-9352,
[Online-Edition: http://dx.doi.org/10.1524/zpch.2009.6082],
[Article]

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, S. 455801-1, 21, (45), ISSN 0953-8984,
[Online-Edition: http://iopscience.iop.org/0953-8984/21/45/455801/],
[Article]

Jarvi, T. T. ; Kuronen, A. ; Nordlund, K. ; Albe, K. (2009):
Damage production in nanoparticles under light ion irradiation.
In: Phys. Rev. B, American Physical Society, S. 132101-1, 80, (13), [Online-Edition: http://prb.aps.org/abstract/PRB/v80/i13/e132101],
[Article]

Jarvi, T. T. ; Kuronen, A. ; Nordlund, K. ; Albe, K. (2009):
Low energy cluster deposition of nanoalloys.
In: J. Appl. Phys., American Physical Society, S. 063516-2, 106, (6), [Online-Edition: https://doi.org/10.1063/1.3225910],
[Article]

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, Elsevier, S. 4140-4147, 57, (14), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645409...],
[Article]

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, Elsevier Science Publishing Company, S. 665-672, 139, (2), ISSN 09254005,
[Online-Edition: http://dx.doi.org/10.1016/j.snb.2009.03.067],
[Article]

Sopu, D. ; Albe, K. ; Ritter, Y. ; Gleiter, H. (2009):
From nanoglasses to bulk massive glasses.
In: Appl. Phys. Lett., American Institute of Physics, S. 191911-2, 94, (19), ISSN 0003-6951,
[Online-Edition: http://apl.aip.org/resource/1/applab/v94/i19/p191911_s1],
[Article]

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., Royal Society of Chemistry Publishing, S. 3226-3232, 11, (17), [Online-Edition: http://pubs.rsc.org/en/Content/ArticleLanding/2009/CP/b90028...],
[Article]

Stukowski, A. ; Markmann, J. ; Weissmueller, J. ; Albe, K. (2009):
Atomistic origin of microstrain broadening in diffraction data of nanocrystalline solids.
In: Acta Materialia, Elsevier Science Publishing Company, S. 1648-1654, 57, (5), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645408...],
[Article]

Ma, Yanming ; Oganov, Artem R. ; Li, Zhenwei ; Xie, Yu ; Kotakoski, Jani (2009):
Novel High Pressure Structures of Polymeric Nitrogen.
In: Phys. Rev. Lett., American Physical Society, S. 065501-1, 102, (6), [Online-Edition: http://prl.aps.org/abstract/PRL/v102/i6/e065501],
[Article]

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., IOP Publishing, S. 26001-p1, 85, (2), [Online-Edition: http://iopscience.iop.org/0295-5075/85/2/26001/],
[Article]

Albe, Karsten ; Nord, J. ; Nordlund, K. (2009):
Dynamic charge-transfer bond-order potential for gallium nitride.
In: Philos. Mag., Taylor & Francis, S. 3477-3497, 89, (34-36), [Online-Edition: http://www.tandfonline.com/doi/abs/10.1080/14786430903313708],
[Article]

2008

Erhart, Paul ; Albe, Karsten (2008):
Modeling the electrical conductivity in BaTiO3 on the basis of first-principles calculations.
In: J. Appl. Phys., American Institute of Physics, S. 044315-044315-9, 104, (4), [Online-Edition: http://jap.aip.org/resource/1/japiau/v104/i4/p044315_s1],
[Article]

Kotakoski, J. ; Albe, K. (2008):
First-principles calculations on solid nitrogen: A comparative study of high-pressure phases.
In: Phys. Rev. B, American Physical Society, S. 144109, 77, (14), [Online-Edition: http://prb.aps.org/abstract/PRB/v77/i14/e144109],
[Article]

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, American Physical Society, S. 095504-1, 100, (9), ISSN 0031-9007,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.100.095504],
[Article]

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., Elsevier Science Publishing Company, S. 1126-1135, 56, (5), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645407...],
[Article]

Gan, Yanjie ; Kotakoski, J. ; Krasheninnikov, A. V. ; Nordlund, K. ; Banhart, F. (2008):
The diffusion of carbon atoms inside carbon nanotubes.
In: New J. Phys., IOP Publishing, S. 023022-1, 10, [Online-Edition: http://iopscience.iop.org/1367-2630/10/2/023022/],
[Article]

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, S. 124304-2, 102, (12), ISSN 0021-8979,
[Online-Edition: http://jap.aip.org/resource/1/japiau/v102/i12/p124304_s1],
[Article]

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, American Physical Society, S. 174116-1-174116-12, 76, (17), [Online-Edition: http://dx.doi.org/10.1103/PhysRevB.76.174116],
[Article]

Mueller, Michael ; Albe, Karsten (2007):
Structural stability of multiply twinned FePt nanoparticles.
In: Acta Materialia, Elsevier Science Publishing Company, S. 6617-6626, 55, (19), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645407...],
[Article]

Erhart, Paul ; Albe, Karsten (2007):
Thermodynamics of mono- and di-vacancies in barium titanate.
In: Journal of Applied Physics, American Institute of Physics, S. 084111-1, 102, (8), ISSN 00218979,
[Online-Edition: http://dx.doi.org/10.1063/1.2801011],
[Article]

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., American Institute of Physics, S. 173109, 91, (17), ISSN 0003-6951,
[Online-Edition: http://apps.webofknowledge.com/full_record.do?product=UA&sea...],
[Article]

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), [Online-Edition: http://prb.aps.org/abstract/PRB/v76/i15/e155412],
[Article]

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., IOP Publishing, S. 326220-1-326220-23, 19, (32), [Online-Edition: http://iopscience.iop.org/0953-8984/19/32/326220/],
[Article]

Mueller, Michael ; Albe, Karsten (2007):
Concentration of thermal vacancies in metallic nanoparticles.
In: Acta Materialia, Elsevier Science Publishing Company, S. 3237-3244, 55, (9), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645407...],
[Article]

Erhart, Paul ; Klein, Andreas ; Egdell, Russell ; Albe, Karsten (2007):
Band structure of indium oxide: Indirect versus direct band gap.
In: Physical Review B, American Physical Society, S. 153205-1, 75, (15), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.75.153205],
[Article]

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, American Physical Society, S. 115422-1, 75, (11), [Online-Edition: http://prb.aps.org/abstract/PRB/v75/i11/e115422],
[Article]

Müller, MIchael (2007):
Atomistic Computer Simulations of FePt Nanoparticles.
Darmstadt, Technische Universität, TU Darmstadt, [Online-Edition: urn:nbn:de:tuda-tuprints-7848],
[PhD thesis]

2006

Zhao, Shi-Jin ; Albe, Karsten ; Hahn, Horst (2006):
Grain size dependence of the bulk modulus of nanocrystalline nickel.
In: Scripta Materialia, Elsevier Science Publishing Company, S. 473-476, 55, (5), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359646206...],
[Article]

Erhart, Paul (2006):
Intrinsic Point Defects in Zinc Oxide: Modeling of Structural, Electronic, Thermodynamic and Kinetic Properties.
Darmstadt, Technische Universität, TU Darmstadt, [Online-Edition: urn:nbn:de:tuda-tuprints-7266],
[PhD thesis]

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, IOP Publishing, S. 6585-6605, 18, (29), ISSN 0953-8984,
[Online-Edition: http://dx.doi.org/10.1088/0953-8984/18/29/003],
[Article]

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, American Physical Society, S. 205203-1, 73, (20), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.73.205203],
[Article]

Erhart, Paul ; Albe, Karsten (2006):
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide.
In: Physical Review B, American Physical Society, S. 115207-1, 73, (11), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.73.115207],
[Article]

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, Elsevier Science Publishing Company, S. 1163-1168, 54, (6), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359646205...],
[Article]

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., American Institute of Physics, S. 123520-1, 98, (12), ISSN 0021-8979,
[Online-Edition: http://jap.aip.org/resource/1/japiau/v98/i12/p123520_s1],
[Article]

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., American Institute of Physics, S. 154314-1, 123, (15), ISSN 0021-9606,
[Online-Edition: http://jcp.aip.org/resource/1/jcpsa6/v123/i15/p154314_s1],
[Article]

Erhart, P. ; Albe, K. (2005):
Molecular dynamics simulations of gas phase condensation of silicon carbide nanoparticles.
In: Adv. Eng. Mat., WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, S. 937-945, 7, (10), [Online-Edition: http://onlinelibrary.wiley.com/doi/10.1002/adem.200500119/ab...],
[Article]

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, American Physical Society, S. 094203-1, 72, (9), [Online-Edition: http://prb.aps.org/abstract/PRB/v72/i9/e094203],
[Article]

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, American Physical Society, S. 085213-1-085213-7, 72, (8), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.72.085213],
[Article]

Erhart, P. ; Bringa, E. M. ; Kumar, M. ; Albe, K. (2005):
Atomistic mechanism of shock-induced void collapse in nanoporous metals.
In: Phys. Rev. B, American Physical Society, S. 052104-1, 72, (5), [Online-Edition: http://prb.aps.org/abstract/PRB/v72/i5/e052104],
[Article]

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, Elsevier Science Publishing, S. 291-296, 150, (3), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S0379677905...],
[Article]

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, American Physical Society, S. 075407-1, 71, (7), ISSN 1098-0121,
[Article]

Erhart, P. ; Albe, K. (2005):
Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide.
In: Phys. Rev. B, American Physical Society, S. 035211-1, 71, (3), [Online-Edition: http://prb.aps.org/abstract/PRB/v71/i3/e035211],
[Article]

Albe, Karsten ; Müller, MIchael
Voigt, Axel (Hrsg.) (2005):
Cluster diffusion and island formation on fcc(111)metal surfaces.
In: Multiscale Modeling in Epitaxial Growth, Basel, Birkhäuser Verlag, S. 19-28, [Book section]

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., Elsevier Science Publishing Company, S. 12-18, 226, (1-3), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S0169433203...],
[Article]

Nordlund, K. ; Krasheninnikov, A. ; Juslin, N. ; Nord, J. ; Albe, K. (2004):
Structure and stability of non-molecular nitrogen at ambient pressure.
In: Europhys. Lett., IOP Publishing, S. 400-406, 65, (3), [Online-Edition: http://iopscience.iop.org/0295-5075/65/3/400/],
[Article]

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

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

2003

Zhong, Y. ; Ashkenazy, Y. ; Albe, K. ; Averback, R. S. (2003):
Ion beam smoothening of metal surfaces.
In: J. Appl. Phys., American Institute of Physics, S. 4432-4439, 94, (7), [Online-Edition: http://jap.aip.org/resource/1/japiau/v94/i7/p4432_s1],
[Article]

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

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., IOP Publishing, S. 5649-5662, 15, (32), [Online-Edition: http://iopscience.iop.org/0953-8984/15/32/324/],
[Article]

Busse, C. ; Polop, C. ; Muller, M. ; Albe, K. ; Linke, U. ; Michely, T. (2003):
Stacking-fault nucleation on {I}r(111).
In: Phys. Rev. Lett., American Physical Society, S. 56103-1, 91, (5), [Online-Edition: http://prl.aps.org/abstract/PRL/v91/i5/e056103],
[Article]

Nord, J. ; Nordlund, K. ; Keinonen, J. ; Albe, K. (2003):
Molecular dynamics study of defect formation in GaN cascades.
In: Nucl. Instr. Meth. B, Elsevier Science Publishing Company, S. 93-99, 202, ISSN 0168-583X,
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S0168583X02...],
[Article]

Voegeli, W. ; Albe, K. ; Hahn, H. (2003):
Simulation of grain growth in nanocrystalline nickel induced by ion irradiation.
In: Nucl. Instr. Meth. B, Elsevier, S. 230-235, 202, [Online-Edition: http://www.sciencedirect.com/science/article/pii/S0168583X02...],
[Article]

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., American Physical Society, S. 055505-1, 90, (5), [Online-Edition: http://prl.aps.org/abstract/PRL/v90/i5/e055505],
[Article]

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, WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, S. 18-21, 59, (Part 1), [Online-Edition: http://scripts.iucr.org/cgi-bin/paper?S0108767302018275],
[Article]

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, American Physical Society, S. 073413-1, 66, (7), [Online-Edition: http://prb.aps.org/abstract/PRB/v66/i7/e073413],
[Article]

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, American Physical Society, S. 035205-1, 66, (3), [Online-Edition: http://prb.aps.org/abstract/PRB/v66/i3/e035205],
[Article]

Albe, K. ; Nordlund, K. ; Averback, R. S. (2002):
Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon.
In: Phys. Rev. B, American Physical Society, S. 195124-1, 65, (19), [Online-Edition: http://prb.aps.org/abstract/PRB/v65/i19/e195124],
[Article]

2001

Ashkenazy, Y. ; Averback, R. S. ; Albe, K. (2001):
Nanocluster rotation on {P}t surfaces: twist boundaries.
In: Phys. Rev. B, American Physical Society, S. 205409, 64, (20), [Online-Edition: http://prb.aps.org/abstract/PRB/v64/i20/e205409],
[Article]

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., American Institute of Physics, S. 1129-1135, 88, (2), ISSN 0021-8979,
[Online-Edition: http://jap.aip.org/resource/1/japiau/v88/i2/p1129_s1],
[Article]

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., American Institute of Physics, S. 49-54, 88, (1), [Online-Edition: http://jap.aip.org/resource/1/japiau/v88/i1/p49_s1],
[Article]

Albe, Karsten ; Benedek, R. ; Averback, R. S. ; Seidman, D. N. (2000):
Classical interatomic potential for Nb-alumina interfaces.
Warendale, PA, MRS, In: 2000 MRS Fall Meeting, In: Materials Research Society: Fall Meeting 2000. - Warendale, PA: MRS, 2001.- (MRS proceedings ; 654).- S. AA4.3.2, 654, [Online-Edition: http://dx.doi.org/10.1557/PROC-654-AA4.3.1],
[Konferenzveröffentlichung]

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

1998

Albe, K. ; Moller, W. (1998):
Modelling of boron nitride: Atomic scale simulations on thin film growth.
In: Comp. Mat. Sci., Elsevier, S. 111-115, 10, (1-4), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S0927025697...],
[Article]

1997

Albe, K (1997):
Theoretical study of boron nitride modifications at hydrostatic pressures.
In: Phys. Rev. B, American Physical Society, S. 6203-6210, 55, (10), [Online-Edition: http://prb.aps.org/abstract/PRB/v55/i10/p6203_1],
[Article]

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

This list was generated on Fri Aug 23 02:06:14 2019 CEST.