B2型Y基金属间化合物YX(X=Ag,Cu,In,Rh)延性预测

稀有金属材料与工程, 2006, 35(2): 247-252.

B2型Y基金属间化合物YX(X=Ag,Cu,In,Rh)延性预测

庄厚龙 ^1, , 彭平 ^2, , 周惦武 ^3, , 刘金水 ^4,

1.湖南大学,湖南,长沙,410082

2.湖南大学,湖南,长沙,410082

3.湖南大学,湖南,长沙,410082

4.湖南大学,湖南,长沙,410082

基金项目: 科技部科研项目(G2000067105) 高等学校博士学科点专项科研项目(20020530012)

关键词： Y基金属间化合物 , 脆性/延性 , 第一原理 , 电子结构

Prediction of the Ductility of B2 Type Yttrium-Based Intermetallic Compounds

采用第一原理赝势平面波方法--CASTEP程序计算了4种B2型Y基金属间化合物YX(X=Ag,Cu,In,Rh)的部分弹性性质,计算结果与文献报道值基本一致.通过Pugh定律、Cauchy压力和泊松比等经验判据,分析并预测了它们的脆性/延性,其延性高低次序为:YRh＞YAg＞YCu＞YIn.电子结构分析表明:这4种金属间化合物良好的延性源于其较强的金属键,而不同程度的Y(d)-X(p)电子杂化则导致了其延性的差异.YIn中因In的p电子较多,杂化程度高,共价键方向性强,因而延展性最低,而YRh则由于存在Y(d)-Rh(d)电子间强的相互作用,增强了其金属键作用,因而延性最好.

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B2型Y基金属间化合物YX(X=Ag,Cu,In,Rh)延性预测

Prediction of the Ductility of B2 Type Yttrium-Based Intermetallic Compounds

参考文献