A first-principle study of the structural and electronic properties of amorphous Cu-Zr alloys |
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| Authors: | TIAN Hua LIAO YunLong ZHANG Chong ZHAO JiJun WEN Bin WANG Qing & DONG Chuang Key Laboratory of Materials Modification by Laser Ion Electron Beams Ministry of Education Dalian China School of Materials Science Engineering Dalian University of Technology College of Advanced Science Technology |
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| Institution: | TIAN Hua1,2,3,LIAO YunLong3,ZHANG Chong1,ZHAO JiJun1,WEN Bin2,WANG Qing1,2 & DONG Chuang1,2 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,3 College of Advanced Science and Technology |
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| Abstract: | 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 a... |
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| Keywords: | bulk metallic glass local atomic structure electronic structure |
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