Mater.Phys.Mech.(MPM)
No 2, Vol. 29, 2016, pages 133-137

MOLECULAR DYNAMICS SIMULATION OF INTERACTION OF HYDROGEN
IMPURITY WITH TWIST BOUNDARIES IN Pd AND Ni

G.M. Poletaev, E.S. Medvedeva, I.V. Zorya, D.V. Novoselova, M.D. Starostenkov

Abstract

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.

Keywords: molecular dynamics; metal; hydrogen; grain boundary; twist boundary; screw dislocation; bond energy; energy of absorption.

full paper (pdf, 2160 Kb)