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Citation: M. Wen (2021), "A new interatomic potential describing Fe-H and H-H interactions in bcc iron", Computational Materials Science, 197, 110640. DOI: 10.1016/j.commatsci.2021.110640.
Abstract: 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.

LAMMPS pair_style eam/fs (2021--Wen-M--Fe-H--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Ping Yu (Shanghai Jiao Tong University) on June 24, 2021 and posted with his permission.
Date Created: October 5, 2010 | Last updated: June 09, 2022