Molecular dynamics simulation of interaction of hydrogen impurity with twist boundaries in Pd and Ni

The study of the interaction of hydrogen impurity with (100) and (111) twist boundaries in Ni and Pd was held by the method of molecular dynamics. It is shown that twist boundaries may act as hydrogen traps, but less effective in comparison with vacancies and edge dislocations. The energy of the hydrogen connection with the twist boundary, according to the obtained data, does not exceed 0.1 eV for both metals.