EMBEDDED-ATOM-METHOD FUNCTIONS FOR THE FCC METALS CU, AG, AU, NI, PD, PT, AND THEIR ALLOYS
EMBEDDED-ATOM-METHOD FUNCTIONS FOR THE FCC METALS CU, AG, AU, NI, PD, PT, AND THEIR ALLOYS
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DOI：
10.1103/physrevb.33.7983
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发表时间：
1986-06-15
影响因子：
3.7
通讯作者：
DAW, MS
中科院分区：
文献类型：
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作者：
FOILES, SM;BASKES, MI;DAW, MS
用于嵌入原子方法的一组一致的嵌入函数和对交互作用[MS Daw和MI Baskes，Phys.Rev.B 29,6443(1984)]已被经验地确定为描述面心立方金属铜、银、金、镍、钯和铂以及含有这些金属的合金。通过对纯金属的升华能、平衡晶格常数、弹性常数、空位形成能和二元合金的溶解热的拟合，经验地确定了这些函数。通过计算空位的形成体积和迁移能，双空位和自间隙的形成能、形成体积和迁移能，纯金属低指数表面的表面能和几何形状，以及替代杂质向(100)表面的偏析能，验证了该函数的有效性。
A consistent set of embedding functions and pair interactions for use with the embedded-atom method [MS Daw and MI 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.