材料科学
升华(心理学)
空位缺陷
嵌入原子模型
晶格常数
杂质
热力学
Atom(片上系统)
凝聚态物理
化学
计算化学
物理
分子动力学
心理学
嵌入式系统
光学
有机化学
计算机科学
衍射
心理治疗师
作者
Stephen M. Foiles,M. I. Baskes,Murray S. Daw
出处
期刊:Physical review
日期:1986-06-15
卷期号:33 (12): 7983-7991
被引量:4462
标识
DOI:10.1103/physrevb.33.7983
摘要
A consistent set of embedding functions and pair interactions for use with the embedded-atom method [M.S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984)] have been determined empirically to describe the fcc metals Cu, Ag, Au, Ni, Pd, and Pt as well as alloys containing these metals. The functions are determined empirically by fitting to the sublimation energy, equilibrium lattice constant, elastic constants, and vacancy-formation energies of the pure metals and the heats of solution of the binary alloys. The validity of the functions is tested by computing a wide range of properties: the formation volume and migration energy of vacancies, the formation energy, formation volume, and migration energy of divacancies and self-interstitials, the surface energy and geometries of the low-index surfaces of the pure metals, and the segregation energy of substitutional impurities to (100) surfaces.
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