Modeling of phase transformations in metal-hydrogen systems by using multicenter potentials of interatomic interaction

Abstract

We present the results of modeling of phase transformations in Fe-H, V-H, Ti-H, and Mg-H systems performed by using multicenter potentials constructed in the quasifermionic approximation. These potentials take into account the short-term interatomic interactions and the contributions made to the bonding energy by the delocalization and transfer of the electron charges. This enables us to model the structural transformations of metals in broad ranges of the concentrations of hydrogen.