A modified embedded-atom method interatomic potential for the V-H system
- A modified embedded-atom method interatomic potential for the V-H system
- 심재혁; 이영수; 에릭플러리; 조영환; 고원석; 이병주
- Hydrogen separation membrane; Vanadium？ydrogen; Interatomic potential; Diffusion; Molecular dynamics; Vanadium alloy; Physical property
- Issue Date
- CALPHAD, computer coupling of phase diagrams and thermochemistry
- VOL 35, NO 3, 302-307
- 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.
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