Institute of Physics of Materials, v.v.i., Czech Academy of Sciences, Brno, Czech Republic
Ab initio description of disordered systems: stability, defects, magnetism, anomalies and new software tools for computational workflow schemes
Disordered crystalline solids represent a large fraction of technologically relevant material systems. Often, they are studied using quantum-mechanical electronic structure methods, which require proper atomic models. These models are usually represented by a computational cell that is periodically repeated by the application of the periodic boundary conditions. The periodicity-based approaches are nevertheless applicable whenever the interaction range of inter-atomic forces is short and limited to a few nearest neighbor shells. This is the case in many important systems. In the talk, our recent results for selected disordered systems and various phenomena in them will be presented and discussed. In particular, we will cover the following aspects: (i) structure-property relations in disordered Fe-based superalloys , vacancies in disordered Fe-Al alloys and their impact on magnetism , influence of disorder on the properties of magnetic shape-memory Ni-Mn-Sn alloys  including a highly anomalous behavior (the total magnetic moment increasing for lower volumes!) , the role of extended defects in Fe-Al materials , different polymorphic phases in Pb-Sn alloys , as well as recently developed software tools  which may be incorporated into newly emerging computational workflow schemes.
Acknowledgement: The financial support from the Czech Science Foundation (project No. 22-05801S) is gratefully acknowledged.