A modified embedded-atom method interatomic potential for the V-H system

Title
A modified embedded-atom method interatomic potential for the V-H system
Authors
심재혁이영수에릭플러리조영환고원석이병주
Keywords
Hydrogen separation membrane; Vanadium?ydrogen; Interatomic potential; Diffusion; Molecular dynamics; Vanadium alloy; Physical property
Issue Date
2011-09
Publisher
CALPHAD, computer coupling of phase diagrams and thermochemistry
Citation
VOL 35, NO 3, 302-307
Abstract
An interatomic potential for the vanadium–hydrogen binary system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) potential formalism, in combination with the previously developed potentials for V and H. Also, first-principles calculation has been carried out to provide data on the physical properties of this system, which are necessary for the optimization of the potential parameters. The developed potential reasonably reproduces the fundamental physical properties (thermodynamic, diffusion, elastic and volumetric properties) of V-rich bcc solid solution and some of the vanadium hydride phases. The applicability of this potential to the development of V-based alloys for hydrogen applications is discussed.
URI
http://pubs.kist.re.kr/handle/201004/39819
ISSN
0364-5916
Appears in Collections:
KIST Publication > Article
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