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2013--Ko-W-S-Lee-B-J--V-Pd-Y

Citation: W.-S. Ko, and B.-J. Lee (2013), "Modified embedded-atom method interatomic potentials for pure Y and the V-Pd-Y ternary system", Modelling and Simulation in Materials Science and Engineering, 21(8), 085008. DOI: 10.1088/0965-0393/21/8/085008.
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.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
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Date Created: October 5, 2010 | Last updated: July 09, 2021