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论文类型：期刊论文

发表时间：2011-02-01

发表刊物：SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY

收录刊物：SCIE、EI

卷号：54

期号：2

页面范围：249-255

ISSN号：1674-7348

关键字：bulk metallic glass; local atomic structure; electronic structure

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.