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BY 4.0 license Open Access Published by De Gruyter September 28, 2017

Molecular dynamics simulation of hydrogen atom diffusion in crystal lattice of fcc metals

  • Gennady M. Poletaev , Irina V. Zorya , Darya V. Novoselova and Mikhail D. Starostenkov

Abstract

The study of diffusion of hydrogen atoms in the crystal lattice of fcc metals Pd, Ni, Al, Ag was performed by the method of molecular dynamics. The diffusion characteristics of hydrogen impurity (activation energy of hydrogen atom migration and pre-exponential factor in the Arrhenius equation) in the considered metals were calculated. It is shown that the prevailing mechanism of the over-barrier hydrogen diffusion in fcc metals consists of successive migration through octahedral and tetrahedral pores. During migration, as a rule, the hydrogen atom is not delayed in tetrahedral pores.


*Correspondence address, Prof. Gennady M. Poletaev, Physical Department, Altai State Technical University, Lenin st. 46, Barnaul 656038, Russia, Tel.: +7-385-229-08-63, Fax: +7-385-236-78-64, E-mail:

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Received: 2017-04-03
Accepted: 2017-07-04
Published Online: 2017-09-28
Published in Print: 2017-10-16

© 2017, Carl Hanser Verlag, München

This work is licensed under the Creative Commons Attribution 4.0 International License.

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