原子间势
双金属片
k-最近邻算法
材料科学
二进制数
Atom(片上系统)
形式主义(音乐)
分子动力学
嵌入原子模型
过渡金属
热力学
化学
计算化学
金属
冶金
物理
音乐剧
催化作用
艺术
人工智能
视觉艺术
嵌入式系统
数学
算术
生物化学
计算机科学
作者
Jin-Soo Kim,Donghyuk Seol,Joonho Ji,Hyo-Sun Jang,Yongmin Kim,Byeong-Joo Lee
标识
DOI:10.1016/j.calphad.2017.09.005
摘要
Interatomic potentials for Pt-M (M = Al, Co, Cu, Mo, Ni, Ti, V) binary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The parameters of pure Mo have also been newly developed to solve a problem in the previous 2NN MEAM potential in which the sigma and α-Mn structures become more stable than the bcc structure. The potentials reproduce various materials properties of alloys (structural, thermodynamic and order-disorder transition temperature) in reasonable agreements with relevant experimental data and other calculations. The applicability of the developed potentials to atomistic investigations for the shape and atomic configuration of Pt bimetallic nanoparticles is demonstrated.
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