-
Influence of surface stress on the mechanical response of nanoporous metals studied by an atomistically informed continuum model
2021/10/18
The influence of surface stresses on the deformation behavior of nanoporous metals is considered to be the main reason for the tension-compression asymmetry observed in atomistic simulation studies of nanoporous metals. While it is difficult to differentiate between the contributions of linear and non-linear elasticity, dislocation activity, topology and surface stresses from atomistic simulations, continuum mechanics allow to disentangle these effects by systematically varying the applied constitutive relations.
-
PhD graduation in Materials Modelling
2021/09/28
Dissertation by Mr. Daniel Utt – Congratulation!
-
CIGS-Thin film solar cells: Intense sulphirization leads to superior heterojunctions
2021/09/16
Ab-initio calculations shows that the conduction band offset is strongly reduced by intense sulphurization.
Sulphurization processes in Cu(In,Ga)Se 2 thin-film solar cells have been intensively studied in the last decade as a viable alternative to the existing Ga-grading. In a joined work with experimental groups we reveal how the performance of CIGS thin-film solar cells can be significantly improved.
-
Towards Co-free cathode materials
2021/09/16
Influence of point defects on the phase diagram LiNiO2-NiO2.
By a combination of computer simulations, structural and electrochemical characterization researchers of BASF SE together members of the Materials Modelling Division of TU Darmstadt have unraveled the mystery of the phase diagram of the Co-free cathode material LiNiO 2 -NiO 2 .
-
Lisette Haarmann wins Best Early Career Presentation at the E-MRS Spring Meeting 2021
2021/07/09
E-MRS Spring Meeting 31.05.2021 – 03.06.2021
Congratulations to our colleague Lisette Haarmann for the award she received for her presentation entitled: “On the origin of zero interface resistance in the LLZO / Lithium metal system: An atomistic investigation”.
-
PhD graduation in Materials Modelling
2021/06/28
Dissertation by Ms Leonie Koch – Congratulation!
Topic of defense:“First-principles study of the defect chemistry and conductivity in sodium bismuth titanate”
-
Nanoindentation of Nanoglasses
2021/04/16
Insights from atomic scale computer simulations of mechanical properties
-
Semi-analytical approach to transport gaps in polycrystalline graphene
2021/04/16
Insights into the grain boundary properties of polycrystalline graphen
-
Solid solution hardening in CrMnFeCoNi-based high entropy alloy systems
2021/04/16
Collaborative work of the Physical Metallurgy and Materials Modelling Divisons
-
Dislocation-toughened ceramics
2021/04/16
Ingredients for successful engineering of dislocation-based toughness