Hydrogen in α-iron: role of phonons in the diffusion of interstitials at high temperature.
Journal
Scientific reports
ISSN: 2045-2322
Titre abrégé: Sci Rep
Pays: England
ID NLM: 101563288
Informations de publication
Date de publication:
20 Aug 2019
20 Aug 2019
Historique:
received:
31
01
2019
accepted:
07
08
2019
entrez:
22
8
2019
pubmed:
23
8
2019
medline:
23
8
2019
Statut:
epublish
Résumé
Ab-initio Density Functional Theory has been used to compute phonons for interstitial hydrogen in α-iron. In the harmonic approximation, these phonons yield Helmholtz's free energy as a function of temperature, which can be used to obtain diffusion barriers from an Arrhenius plot. By comparing with the experimental database compiled by Kiuchi and McLellan, we show that the role of phonons is crucial to understand the diffusion of interstitial hydrogen at T > 300 K. The computed specific heat for Fe
Identifiants
pubmed: 31431656
doi: 10.1038/s41598-019-48490-w
pii: 10.1038/s41598-019-48490-w
pmc: PMC6702158
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
12127Références
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