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

被引：10
作者：
Tian Hua [1 ,2 ,3 ]
Liao YunLong [3 ]
Zhang Chong [1 ,2 ,3 ]
Zhao JiJun [1 ,3 ]
Wen Bin [2 ]
Wang Qing [1 ,2 ]
Dong Chuang [1 ,2 ]
机构：
[1] Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China
[2] Dalian Univ Technol, Sch Mat Sci & Engn, Dalian 116024, Peoples R China
[3] Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China
来源：
SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY | 2011年 / 54卷 / 02期
基金：
中国国家自然科学基金;
关键词：
bulk metallic glass; local atomic structure; electronic structure; BULK METALLIC GLASSES; SHORT-RANGE ORDER; SUPERCOOLED LIQUID; FORMING ABILITY; LOCAL-STRUCTURE; PHASE; TRANSITION; MODEL; PSEUDOPOTENTIALS; STABILITY;
D O I：
10.1007/s11433-010-4136-5
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The atomic and electronic structures of amorphous Cu (x) Zr100-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.
引用
收藏
页码：249 / 255
页数：7
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