Atomistic modeling of the Al-H and Ni-H systems

Title
Atomistic modeling of the Al-H and Ni-H systems
Authors
고원석심재혁이병주
Keywords
Al-H; Ni-H; Modified embedded-atom method; Molecular dynamics; Diffusion; Hydrogen separation; Membrane
Issue Date
2011-06
Publisher
Journal of materials research
Citation
VOL 26, NO 12, 1552-1560
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.
URI
http://pubs.kist.re.kr/handle/201004/40041
ISSN
0884-2914
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KIST Publication > Article
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