SIMULATION OF PHASE DIAGRAMS IN LaNi5—H2(D2) SYSTEMAND INVERSION OF ISOTOPIC EFFECT

摘要

Simulation of phase transitions in IMC–hydrogen systems on the basis ofmodified scheme of perturbation theory provides correct description of maincharacteristics of phase diagrams in the wide region of pressures of hydrogen isotopes(6 order and higher). The obtained data about thermodynamic parameters of a-Btransition allows to describe inversion of isotopic effect in LaNi5-H2(D2) system. Dataon solubility of hydrogen isotopes in LaNi5 at pressures up to 500 atm are obtained;data on parameters of the critical point of a-B equilibriums (experimental data forwhich are absent) are also obtained. Proposed calculation scheme does not use fittingparameters or empirical correlations and leans upon atomic characteristics of thehydrogen subsystem and metallic matrix which are physically meaningful.