Tan, A. M. Z.; Freysoldt, C.; Hennig, R. G.: Stability of charged sulfur vacancies in 2D and bulk MoS2 from plane-wave density functional theory with electrostatic corrections. Physical Review Materials 4 (6), 064004 (2020)
Freysoldt, C.; Neugebauer, J.: First-principles calculations for charged defects at surfaces, interfaces, and two-dimensional materials in the presence of electric fields. Physical Review B 97 (20), 205425 (2018)
Wang, J.; Freysoldt, C.; Du, Y.; Sun, L.: First-Principles study of intrinsic defects in ammonia borane. The Journal of Physical Chemistry C 121 (41), pp. 22680 - 22689 (2017)
Freysoldt, C.: On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations. Computational Materials Science 133, pp. 71 - 81 (2017)
Koprek, A.; Cojocaru-Mirédin, O.; Würz, R.; Freysoldt, C.; Gault, B.; Raabe, D.: Cd and Impurity Redistribution at the CdS/CIGS Interface After Annealing of CIGS-Based Solar Cells Resolved by Atom Probe Tomography. IEEE Journal of Photovoltaics 7 (1), 7762819, pp. 313 - 321 (2017)
Cui, Y.; Lee, S.; Freysoldt, C.; Neugebauer, J.: Role of biaxial strain and microscopic ordering for structural and electronic properties of InxGa1-xN. Physical Review B 92 (8), 085204, pp. 5204 - 5210 (2015)
International researcher team presents a novel microstructure design strategy for lean medium-manganese steels with optimized properties in the journal Science
This project is a joint project of the De Magnete group and the Atom Probe Tomography group, and was initiated by MPIE’s participation in the CRC TR 270 HOMMAGE. We also benefit from additional collaborations with the “Machine-learning based data extraction from APT” project and the Defect Chemistry and Spectroscopy group.
In this project, we aim to design novel NiCoCr-based medium entropy alloys (MEAs) and further enhance their mechanical properties by tuning the multiscale heterogeneous composite structures. This is being achieved by alloying of varying elements in the NiCoCr matrix and appropriate thermal-mechanical processing.
“Smaller is stronger” is well known in micromechanics, but the properties far from the quasi-static regime and the nominal temperatures remain unexplored. This research will bridge this gap on how materials behave under the extreme conditions of strain rate and temperature, to enhance fundamental understanding of their deformation mechanisms. The…