ⅥB族金属Cr,Mo和W晶格稳定性的密度泛函理论研究

稀有金属材料与工程, 2011, 40(5): 839-843.

ⅥB族金属Cr,Mo和W晶格稳定性的密度泛函理论研究

陶辉锦 ^1, , 刘玲 ^2, , 文杰斌 ^3, , 杨巧然 ^4,

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

2.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

3.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

4.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

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

关键词： Cr , Mo , W , 晶格稳定性 , 密度泛函理论

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

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>△Gfco-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.

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材料期刊网

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

参考文献