过渡族BCC金属晶格动力学的改进分析型EAM模型  

Lattice Dynamics of Body-centered Cubic Transition Metals with Analytic EAM Interatomic Potentials

作　　者：孔毅[1] 黄杨程[1] 舒小林[1] 王玲玲[1] 胡望宇[1] 

机构地区：[1]湖南大学应用物理系,长沙湖南410082

出　　处：《计算物理》2003年第4期363-368,共6页Chinese Journal of Computational Physics

基　　金：教育部跨世纪优秀人才基金;湖南省自然科学基金(00JJY2008)资助项目

摘　　要：　应用改进分析型EAM多体势,运用晶格动力学理论,具体计算了7种过渡族bcc金属(Cr,Fe,W,Mo,Ta,V,Nb)的[100],[110]和[111]三个晶向声子谱和比热.将计算结果与实验值进行了比较,较Johnson势有很大提高;并从方向性键合角度对符合情况进行了分析.Using the Modified Analytic Embedded Atom Method(MAEAM),the phonon spectra and lattice specific heat of bcc metals(Cr,Fe,W,Mo,Ta,V,Nb) are calculated.The obtained results are in good agreement with the experimental data.It is improved greatly as compared with the calculated results by the Johnson model.And the influence on EAM model of the characteristics of bonding orientation of these transition bcc metals is discussed.

关 键 词：改进分析型EAM模型 分析型嵌入原子模型 体心立方金属 声子谱 比热 晶格动力学 过渡族BCC金属 

分 类 号：TG113.22[金属学及工艺—物理冶金]