ⅥB族金属Cr,Mo和W晶格稳定性的密度泛函理论研究  

Density Functional Theory Study for Lattice Stability of Metal Cr,Mo and W of ⅥB Group

作　　者：陶辉锦[1] 刘玲[1] 文杰斌[1] 杨巧然[1] 

机构地区：[1]中南大学有色金属材料科学与工程教育部重点实验室,湖南长沙410083

出　　处：《稀有金属材料与工程》2011年第5期839-843,共5页Rare Metal Materials and Engineering

基　　金：教育部博士点新教师基金(20070533118);国家自然科学基金(50471058;50271085)

摘　　要：采用总能赝势平面波方法计算了ⅥB族过渡金属Cr,Mo和W不同晶体结构的晶格常数、总能和态密度,总能计算结果确定3种元素的晶格稳定性顺序为?Ghcp-bcc>?Gfcc-bcc>0,其中bcc结构最稳定,与实验结果一致。电子结构的计算结果表明:Cr,Mo和W的s态电子极大向p态转化,部分向d态转化,增强了化学键的结合能力,形成了较高的晶体结合能,使得重金属的晶格更稳定。The lattice constants,total energies and densities of states of transition metals Cr,Mo and W in ⅥB group with different crystalline structures were calculated by the total energy pseudopotential plane-wave method.The results show that the order of lattice stability of Cr,Mo and W is ？G hcp-bcc？Gfcc-bcc0,in which bcc structure is the most stable phase,agreeing with the experimental result.The results of electronic structure calculation show that most of the electrons in s state are transferred into p state and part of s state electrons are transferred into d state.These transferences of electrons from s state to p state or d state form stronger cohesion,higher cohesive energy and more stable lattice of heavy metals.

关 键 词：CR MO W 晶格稳定性 密度泛函理论 

分 类 号：TG111[金属学及工艺—物理冶金]