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Citation: W.-S. Ko, J.-H. Shim, and B.-J. Lee (2011), "Atomistic modeling of the Al-H and Ni-H systems", Journal of Materials Research, 26(12), 1552-1560. DOI: 10.1557/jmr.2011.95.
Abstract: Second nearest-neighbor modified embedded-atom method (MEAM) interatomic potentials for the Al-H and Ni-H binary systems have been developed on the basis of previously developed MEAM potentials of pure Al, Ni, and H. The potentials can describe various fundamental physical properties of the relevant binary alloys (structural, thermodynamic, defect, and dynamic properties of metastable hydrides or hydrogen in face-centered cubic solid solutions) in good agreement with experiments or first-principles calculations. The applicability of the present potentials to atomic level investigations of dynamic behavior of hydrogen atoms in metal membranes is also discussed.

LAMMPS pair_style meam (2011--Ko-W-S--Al-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):
Citation: F. Apostol, and Y. Mishin (2010), "Angular-dependent interatomic potential for the aluminum-hydrogen system", Physical Review B, 82(14), 144115. DOI: 10.1103/physrevb.82.144115.
Abstract: We report on the development of an angular-dependent interatomic potential for hydrogen and the aluminum-hydrogen system. The potential reproduces properties of diatomic hydrogen gas, accurate solution energies of hydrogen atoms in crystalline Al, the energetic preference of the tetrahedral interstitial site occupation over octahedral, the hydrogen diffusion barrier in Al, and a number of other properties. Some of the results predicted by the potential have been tested by molecular dynamics simulations. It is suggested that the new potential can be used in atomistic simulations of the effect of dissolved hydrogen on deformation and fracture of Al, a problem which is relevant to hydrogen-induced degradation of Al alloys.

Notes: Prof. Mishin requested the following be noted: There was a typing error in the original ADP paper (Y. Mishin, et al., Acta Mat. 53, 4029 (2005)). More information and a correction can be found in the FAQ.

ADP tabulated functions (2010--Apostol-F--Al-H--table--ipr1)
Notes: These files were provided by Yuri Mishin (George Mason University) and posted on 26 Oct. 2010.
File(s):
Al F(ρ): F_Al.plt
H F(ρ): F_H.plt
Al ρ(r): fAl.plt
H ρ(r): fH.plt
Al φ(r): pAl.plt
H φ(r): pH.plt
Al-H φ(r): pAlH.plt
Al u(r): dAl.plt
H u(r): dH.plt
Al-H u(r): dAlH.plt
Al w(r): qAl.plt
H w(r): qH.plt
Al-H w(r): qAlH.plt

Date Created: October 5, 2010 | Last updated: June 09, 2022