Modified embedded-atom method interatomic potentials for pure Y and the V-Pd-Y ternary system

Title
Modified embedded-atom method interatomic potentials for pure Y and the V-Pd-Y ternary system
Authors
고원석이병주
Keywords
Interatomic potential; Pure Y; Ternary V-Pd-Y; 2NN MEAM
Issue Date
2013-12
Publisher
Modelling and simulation in materials science and engineering
Citation
VOL 21, 085008-1-085008-18
Abstract
Interatomic potentials for pure Y and the V–Pd–Y ternary system have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism, with a purpose of investigating the interdiffusion mechanism and the role of yttrium in the palladium-coated vanadium-based hydrogen separation membranes. The potentials can describe various fundamental physical properties of pure Y (the bulk, defect and thermal properties) and the alloy behaviors (structural, thermodynamic and defect properties of solid solutions and compounds) of constituent systems in reasonable agreement with experimental data or first-principles calculations.
URI
http://pubs.kist.re.kr/handle/201004/46525
ISSN
09650393
Appears in Collections:
KIST Publication > Article
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