材料科学
三元运算
钇
Atom(片上系统)
原子间势
热力学
钒
合金
k-最近邻算法
氢
形式主义(音乐)
物理化学
分子动力学
计算化学
冶金
物理
氧化物
音乐剧
量子力学
人工智能
视觉艺术
艺术
程序设计语言
化学
嵌入式系统
计算机科学
作者
Won‐Seok Ko,Byeong‐Joo Lee
标识
DOI:10.1088/0965-0393/21/8/085008
摘要
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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