A first-principle study of the structural and electronic properties of amorphous Cu-Zr alloys

作     者：TIAN Hua LIAO YunLong ZHANG Chong ZHAO JiJun WEN Bin WANG Qing DONG Chuang 

作者机构：Key Laboratory of Materials Modification by Laser Ion and Electron Beams (Dalian University of Technology) Ministry of Education Dalian 116024 China School of Materials Science and Engineering Dalian University of Technology Dalian 116024 China College of Advanced Science and Technology Dalian University of Technology Dalian 116024 China 

出 版 物：《Science China(Physics,Mechanics & Astronomy)》 (中国科学：物理学、力学、天文学（英文版）)

年 卷 期：2011年第54卷第2期

页      面：249-255页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 070301[理学-无机化学] 

基　　金：supported by the National Basic Research Program of China (Grant No 2007CB613902) the National Natural Science Foundation of China (Grant Nos 50901012 and 50631010) 

主　　题：bulk metallic glass local atomic structure electronic structure 

摘      要：The atomic and electronic structures of amorphous CuxZr100-x(x=36,46,50,56,64) alloys were simulated using first-principle calculations within a 400-atom *** pair correlation function,coordination numbers,local cluster structures and electronic density of states were *** agreements between the theory and the experiments were *** amorphous alloys exhibit different local cluster structures and can all be explained with cluster formulas [cluster](glue)1,3,where the clusters are derived from known Cu-Zr *** is always a pseudogap in the density of state at the Fermi level.