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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)
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Notes: This file was provided by Ping Yu (Shanghai Jiao Tong University) on June 24, 2021 and posted with his permission.
File(s):
Citation: B.-J. Lee, and J.-W. Jang (2007), "A modified embedded-atom method interatomic potential for the Fe-H system", Acta Materialia, 55(20), 6779-6788. DOI: 10.1016/j.actamat.2007.08.041.
Abstract: A modified embedded-atom method (MEAM) interatomic potential for the Fe-H binary system has been developed using previously developed MEAM potentials of Fe and H. The potential parameters were determined by fitting to experimental data on the dilute heat of solution of hydrogen in body-centered cubic (bcc) and face-centered cubic (fcc) Fe, the vacancy-hydrogen binding energy in bcc Fe, and to a first-principles calculation for the lattice parameter and bulk modulus of a hypothetical NaCl-type FeH. The potential accurately reproduces the known physical properties of hydrogen as an interstitial solute element in bcc and fcc Fe. The applicability of the potential to atomistic approaches for investigating interactions between hydrogen atoms and other defects such as vacancies, dislocations and grain boundaries, and also for investigating the effects of hydrogen on various deformation and mechanical behaviors of iron is demonstrated.

LAMMPS pair_style meam (2007--Lee-B-J--Fe-H--LAMMPS--ipr1)
See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Date Created: October 5, 2010 | Last updated: June 09, 2022