Modified embedded-atom method interatomic potentials for pure Y and the V-Pd-Y ternary system
- Modified embedded-atom method interatomic potentials for pure Y and the V-Pd-Y ternary system
- 고원석; 이병주
- Interatomic potential; Pure Y; Ternary V-Pd-Y; 2NN MEAM
- Issue Date
- Modelling and simulation in materials science and engineering
- VOL 21, 085008-1-085008-18
- 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.
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