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

摘要：

The atomic and electronic structures of amorphous CujZr100-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

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

作者单位: Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Tech College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Tech School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024, China Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Tech

会议类型: 国际会议

会议名称: 原子核磁矩国际研讨会

会议地点: 北京

会议语种:英文

页码: 249-255

在线出版日期: 2010-04-27（万方平台首次上网日期，不代表论文的发表时间）