Ag、Cu、Au、Ni、Pd、Pt的Long-range Finis-Sinclair势构建及其二元合金形成焓的计算  

Long-range Finnis-Sinclair potential and the calculation of the formation enthalpy of its binary alloy for Ag,Cu,Au,Ni,Pd,Pt

作　　者：刘艳侠[1] 顾慧[1] 刘磊[1] 孙佳佳[1] 高岩 

机构地区：[1]辽宁大学物理学院,辽宁沈阳110036

出　　处：《辽宁大学学报（自然科学版）》2009年第3期193-196,共4页Journal of Liaoning University：Natural Sciences Edition

基　　金：辽宁省教育厅基金资助项目(2008221)

摘　　要：构建了fcc金属Cu、Ag、Au、Ni、Pd、Pt的Long-range Finnis-Sinclair势,并利用晶格常数、体弹性模量和金属的内聚能的实验数据拟合了这几种金属的Long-range Finnis-Sinclair势参数;利用Miedema理论和所构建的原子间相互作用势计算了Cu,Ag,Au,Ni,Pd,Pt的二元合金的形成焓.对两种计算结果进行了比较,并与已有的实验结果进行了比较.结果表明,使用Long-range Finnis-Sinclair势计算合金的形成焓能够得到令人满意的结果.Semiempirical interatomic potentials for fcc metals Cu, Ag, Au, Ni, Pd and Pt have been constructed based on Long - range Finnis - Sinclair potential. The present potentials reproduced the experimental information, such as lattice constant, elastic modulus and cohesive energy for Cu, Ag, Au, Ni, Pd and Pt. The formation enthalpy of binary alloy for these metals are calculated by Miedema theory and the present interatomic potentials. Two results were comparcd with each other and that compaired with existing experimental data. Enthalpy of formation resuhs calculated by Long - range Finnis - sinclair potential is successful.

关 键 词：LONG-RANGE Finnis-Sinclair势 MIEDEMA理论 形成焓 

分 类 号：TG113.25[金属学及工艺—物理冶金]