Abstract
UDC 539.2 Simulation of the mechanisms of penetration of ions of hydrogen and its isotopes through metals is a complicated theoretical tasks because it requires to take into account simultaneously short-term interatomic interactions and the effects of transfer and delocalization of the electron charge and lattice relaxation. The greatest difficulties arise in the case of d-metals [1, 2] and their alloys for which detailed investigations have not been carried out. In this work, we conduct quantum chemical calculations of the activation energy and their coefficients of intracrystalline diffusion of hydrogen for a- and y-iron, chrome, silver, and a Fe-Cr alloy. Calculations were carried out using a method employed previously by the authors in examining the effect of hydrogen on the mechanical properties and self-diffusion in iron [3, 4]. The method is based on using quasifermion approximation for evaluating the Hartree-Fock energy. In this case, the expression for the total energy of a polyatomic system assumes the following form ' + •
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