(大連理工大學(xué) 材料工程系， 大連 116024)
摘 要: 在二元Cu-Zr合金中添加Al元素可明顯提高合金的非晶形成能力。 根據(jù)非晶與其晶化相存在結(jié)構(gòu)遺傳關(guān)系， 以Cu-Zr基非晶晶化相Cu10Zr7中的Cu6Zr5阿基米德反棱柱為團(tuán)簇模型， 利用離散變分方法從電子層次研究了Al元素對(duì)Cu基非晶合金團(tuán)簇穩(wěn)定性的影響。 結(jié)果表明： 當(dāng)團(tuán)簇中加入一個(gè)Al原子時(shí)， Fermi能級(jí)處的態(tài)密度明顯降低， 團(tuán)簇穩(wěn)定性提高； 但繼續(xù)加入Al原子， Fermi能級(jí)處的態(tài)密度又開始上升， 態(tài)密度處于較高位置， 團(tuán)簇穩(wěn)定性下降； 計(jì)算結(jié)果與實(shí)驗(yàn)結(jié)果相吻合。
關(guān)鍵字: Cu基非晶合金； 團(tuán)簇模型； 離散變分； 原子親和力； 態(tài)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
