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Ab initio molecular dynamics simulation of hydrogen diffusion in alpha -iron
Cita
Sanchez, J., Fullea García, José, Andrade Perdrix, María 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.
Descripción
| Título: | Ab initio molecular dynamics simulation of hydrogen diffusion in alpha -iron |
|---|---|
| Autor/es: |
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| Tipo de Documento: | Artículo |
| Título de Revista/Publicación: | Physical Review B |
| Fecha: | Abril 2010 |
| ISSN: | 0933-033X |
| Volumen: | 81 |
| Número: | 13 |
| Materias: | |
| ODS: | |
| Escuela: | E.T.S.I. Caminos, Canales y Puertos (UPM) |
| Departamento: | Otro |
| Licencias Creative Commons: | Reconocimiento - Sin obra derivada - No comercial |
Resumen
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
Más información
| ID de Registro: | 8741 |
|---|---|
| Identificador DC: | https://oa.upm.es/8741/ |
| Identificador OAI: | oai:oa.upm.es:8741 |
| Identificador DOI: | 10.1103/PhysRevB.81.132102 |
| URL Oficial: | http://link.aps.org/doi/10.1103/PhysRevB.81.132102 |
| Depositado por: | Memoria Investigacion |
| Depositado el: | 29 Sep 2011 08:37 |
| Ultima Modificación: | 14 May 2020 08:20 |
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