Martin Friák

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 [1], vacancies in disordered Fe-Al alloys and their impact on magnetism [2], influence of disorder on the properties of magnetic shape-memory Ni-Mn-Sn alloys [3] including a highly anomalous behavior (the total magnetic moment increasing for lower volumes!) [4], the role of extended defects in Fe-Al materials [5], different polymorphic phases in Pb-Sn alloys [6], as well as recently developed software tools [7] 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.


M. Friák et al.,
Elasticity of phases in Fe-Al-Ti superalloys: Impact of atomic order and anti-phase boundaries,
Crystals 9 (2019) 299.
I. Miháliková et al.,
An ab initio study of vacancies in disordered magnetic systems: A case study of Fe-rich  Fe-Al phases,
Materials 12 (2019) 1430.
M. Friák et al.,
The impact of disorder on the 4O-martensite of Ni-Mn-Sn Heusler alloy,
Intermetallics 151 (2022) 107708,
M. Friák et al.,
Pressure-induced increase of the total magnetic moment in ferrimagnetic Ni1.9375Mn1.5625Sn0.5 martensite: A quantum-mechanical study,
Materials Transactions 63 (2022) 430,
M. Friák et al.,
An ab initio study of magnetism in disordered Fe-Al alloys with thermal antiphase boundaries
Nanomaterials 10 (2020) 44.
M. Friák et al.,
Structure-property relations in Pb-supersaturated metastable Sn-rich Pb-Sn alloys,
submitted in Metallurgical and Materials Transactions A (2022).
D. Gehringer, M. Friák, D. Holec,
Models of configurationally-complex alloys made simple,
Computer Physics Communications 286 (2023) 108664,
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