Ab initio molecular dynamics simulation of hydrogen diffusion in alpha -iron

Sanchez, J. and Fullea García, José and Andrade Perdrix, Maria del Carmen and Andres, P.L. (2010). Ab initio molecular dynamics simulation of hydrogen diffusion in alpha -iron. "Physical Review B", v. 81 (n. 13); pp.. ISSN 0933-033X. https://doi.org/10.1103/PhysRevB.81.132102.

Description

Title: Ab initio molecular dynamics simulation of hydrogen diffusion in alpha -iron
Author/s:
  • Sanchez, J.
  • Fullea García, José
  • Andrade Perdrix, Maria del Carmen
  • Andres, P.L.
Item Type: Article
Título de Revista/Publicación: Physical Review B
Date: April 2010
ISSN: 0933-033X
Volume: 81
Subjects:
Faculty: E.T.S.I. Caminos, Canales y Puertos (UPM)
Department: Otro
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

First-principles atomistic molecular-dynamics simulation in the microcanonical and canonical ensembles has been used to study the diffusion of interstitial hydrogen in α-iron. Hydrogen to iron ratios between θ=1/16 and 1/2 have been considered by locating interstitial hydrogen atoms at random positions in a 2×2×2 supercell. We find that the average optimum absorption site and the barrier for diffusion depend on the concentration of interstitials. Iron Debye temperature decreases monotonically for increasing concentration of interstitial hydrogen, proving that iron-iron interatomic potential is significantly weakened in the presence of a large number of diffusing hydrogen atoms

More information

Item ID: 8741
DC Identifier: http://oa.upm.es/8741/
OAI Identifier: oai:oa.upm.es:8741
DOI: 10.1103/PhysRevB.81.132102
Official URL: http://link.aps.org/doi/10.1103/PhysRevB.81.132102
Deposited by: Memoria Investigacion
Deposited on: 29 Sep 2011 08:37
Last Modified: 20 Apr 2016 17:25
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