APPLICATION OF THE EMBEDDED-ATOM METHOD TO LIQUID TRANSITION-METALS
APPLICATION OF THE EMBEDDED-ATOM METHOD TO LIQUID TRANSITION-METALS
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DOI：
10.1103/physrevb.32.3409
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发表时间：
1985-01-01
影响因子：
3.7
通讯作者：
FOILES, SM
中科院分区：
文献类型：
--
作者：
FOILES, SM
最近发展起来的嵌入原子方法(EAM)是Daw和Baskes[Phys.Rev.B 29,6443(1984)；Phys.莱特牧师。50,1285(1983)]适用于对液态过渡金属的描述。然后用一组适合于块体固体性质的EAM函数计算了各种液态过渡金属在实验零压力密度下的静态结构因子和理论压力。计算结果与实验数据吻合较好，从而支持了该方法的整体有效性。在此基础上，从EAM形式出发，给出了确定近似对位势以及三体或多体相互作用的系统公式，并给出了与完整理论相一致的结果。最后给出了用于计算镍、钯、铂、铜、银和金的EAM函数的数值。
The recently developed embedded-atom method (EAM) of Daw and Baskes [Phys. Rev. B 29, 6443 (1984); Phys. Rev. Lett. 50, 1285 (1983)] is applied to the description of liquid transition metals. A particular set of EAM functions fitted to bulk solid properties is then used to compute the static structure factor and theoretical pressure at the experimental zero-pressure density of various liquid transition metals. The results are in good agreement with experimental data, thus supporting the overall validity of the approach. Further, a systematic prescription for the determination of approximate pair potentials, as well as three-or more-body interactions, from the EAM formalism is presented and shown to give results for the pair correlations in good agreement with the full theory. Finally, the numerical values of the EAM functions used in the calculations for Ni, Pd, Pt, Cu, Ag, and Au are given.