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 

机构地区：[1]Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China [2]School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024, China [3]College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China

出　　处：《Science China(Physics,Mechanics & Astronomy)》2011年第2期249-255,共7页中国科学：物理学、力学、天文学（英文版）

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)

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 supercell.The pair correlation function,coordination numbers,local cluster structures and electronic density of states were analyzed.Reasonable agreements between the theory and the experiments were obtained.The 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 compounds.There is always a pseudogap in the density of state at the Fermi level.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 supercell.The pair correlation function,coordination numbers,local cluster structures and electronic density of states were analyzed.Reasonable agreements between the theory and the experiments were obtained.The 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 compounds.There is always a pseudogap in the density of state at the Fermi level.

关 键 词：bulk metallic glass local atomic structure electronic structure 

分 类 号：O613.71[理学—无机化学] TG146.11[理学—化学]