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

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.

Object Details

• Location: Deutsche Nationalbibliothek Frankfurt am Main
• Extent: Online-Ressource
• Language: Englisch

References and Relationships

• Bibliographic citation: Molecular dynamics simulation of hydrogen atom diffusion in crystal lattice of fcc metals ; volume:108 ; number:10 ; year:2017 ; pages:785-790 ; extent:6 ; International journal of materials research ; 108, Heft 10 (2017), 785-790 (gesamt 6)

Contributors, Places and Time

• Creator: Poletaev, Gennady M. ; Zorya, Irina V. ; Novoselova, Darya V. ; Starostenkov, Mikhail D.

Further information

• DOI: 10.3139/146.111556
• URN: urn:nbn:de:101:1-2503080317365.861703936230
• Rights: Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
• Last update: 15.08.2025, 7:28 AM CEST