Institute of Physics
Topic
Search for kinetically blocked or metastable alloys and compounds by atomistic simulations
PhD. program
Physics of Condensed Matter and Acoustics
Year of admission
2025
Name of the supervisor
RNDr. Marek Mihalkovič, CSc.
Contact:
Receiving school
Faculty of Mathematics, Physics and Informatics
Annotation
Experimentally known phase may or may not be in state of thermodynamic equilibrium, their apparent “stability” may be just a consequence of kinetically blocked transformation to a hypothetical truly stable phase. Similarly, variation of kinetic circumstances during alloy-compound formation may lead to formation of so far unknown metastable structure with possibly distinct physical properties compared with the previously known compound structure. By controlling circumstances furing phase formation during atomistic simulations based on density functional and machine learning, we will screen existence of so far unknown minima of potential energy for series of candidate chemical compositions.