(大连理工大学 材料工程系， 大连 116024)
摘 要: 在二元Cu-Zr合金中添加Al元素可明显提高合金的非晶形成能力。 根据非晶与其晶化相存在结构遗传关系， 以Cu-Zr基非晶晶化相Cu10Zr7中的Cu6Zr5阿基米德反棱柱为团簇模型， 利用离散变分方法从电子层次研究了Al元素对Cu基非晶合金团簇稳定性的影响。 结果表明： 当团簇中加入一个Al原子时， Fermi能级处的态密度明显降低， 团簇稳定性提高； 但继续加入Al原子， Fermi能级处的态密度又开始上升， 态密度处于较高位置， 团簇稳定性下降； 计算结果与实验结果相吻合。
关键字: Cu基非晶合金； 团簇模型； 离散变分； 原子亲和力； 态密度
（ Department of Materials Engineering, Dalian University of Technology,Dalian 116024, China）
Abstract: The glass forming ability of binary Cu-Zr amorphous alloys can be increased evidently with Al addition. Cu6Zr5, the basic cluster of the primary devitrification phase of Cu-based amorphous alloys, is selected as cluster model based the on structure heredity existing between amorphous alloys and primary devitrification phases. By using the discrete variational method, the effect of Al addition on stability of clusters in Cu-base amorphous alloys was investigated. It is found that the stability of cluster is promoted by introducing one Al atom. But the stability of cluster is reduced by more addition of Al atoms. The calculated results are agreed well with the experimental ones.
Key words: Cu-based amorphous alloys; cluster model; discrete variational method; atomic affinity; states density
