Kumar, K. B. S.; Todorova, M.; Neugebauer, J.: Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys. Physical Review Materials 7, 095802 (2023)
Sözen, H. I.; Ener, S.; Maccari, F.; Fayyazi, B.; Gutfleisch, O.; Neugebauer, J.; Hickel, T.: Combined ab initio and experimental screening of phase stabilities in the Ce–Fe–Ti–X system (X=3d and 4d metals). Physical Review Materials 7 (1), 014410 (2023)
Poul, M.; Huber, L.; Bitzek, E.; Neugebauer, J.: Systematic Structure Datasets for Machine Learning Potentials: Application to Moment Tensor Potentials of Magnesium and its Defects. Condensed Matter: Materials Science (2022)
Dsouza, R.; Huber, L.; Grabowski, B.; Neugebauer, J.: Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping. Physical Review B 105 (18), 184111 (2022)
Mendive-Tapia, E.; Neugebauer, J.; Hickel, T.: Ab initio calculation of the magnetic Gibbs free energy of materials using magnetically constrained supercells. Physical Review B 105 (16), 064425 (2022)
Multiple Exciton Generation (MEG) is a promising pathway towards surpassing the Shockley-Queisser limit in solar energy conversion efficiency, where an incoming photon creates a high energy exciton, which then decays into multiple excitons.
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.