Atomistic modeling of the Al-H and Ni-H systems
- Atomistic modeling of the Al-H and Ni-H systems
- 고원석; 심재혁; 이병주
- Al-H; Ni-H; Modified embedded-atom method; Molecular dynamics; Diffusion; Hydrogen separation; Membrane
- Issue Date
- Journal of materials research
- VOL 26, NO 12, 1552-1560
- 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.
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