A new interatomic potential describing Fe-H and H-H interactions in bcc iron

[Display omitted] We present a new many-body interatomic potential for H in body-centered cubic (bcc) Fe. The potential is developed based on extensive energetics and atomic configurations of an H atom and H-H interactions in Fe from density functional theory calculations. In detail, the potential i...

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Bibliographic Details
Published inComputational materials science Vol. 197; p. 110640
Main Author Wen, Mao
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.09.2021
Subjects
Embedded atom method
Hydrogen
Hydrogen embrittlement
Interatomic potential
Iron
Interatomic potential
Embedded atom method
Iron
Hydrogen
Hydrogen embrittlement
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Summary:[Display omitted] We present a new many-body interatomic potential for H in body-centered cubic (bcc) Fe. The potential is developed based on extensive energetics and atomic configurations of an H atom and H-H interactions in Fe from density functional theory calculations. In detail, the potential is parameterized by fitting not only to a single H atom in the perfect bcc Fe lattice and to the properties of H trap binding to a vacancy and surfaces as being done by previous studies, but also to multiple H trapping to a vacancy and H-H interaction in Fe lattice. With such a fitting strategy, the developed potential outperforms existing potentials in its ability not only describing the behaviors of a single H atom in Fe, but also capturing the features of H-H interaction reliably, which is of key importance in revealing H behaviors in local H accumulation around dislocation cores, grain boundaries and crack tips.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2021.110640