标题：Local atomic structure inheritance in Ag50Sn50melt
作者：Bai, Yanwen ;Bian, Xiufang ;Qin, Jingyu ;Hu, Lina ;Yang, Jianfei ;Zhang, Kai ;Zhao, Xiaolin ;Zhang, Shuo ;Huang, Yuying ;Yang, Chuncheng
作者机构：[Bai, Yanwen ;Bian, Xiufang ;Qin, Jingyu ;Hu, Lina ;Yang, Jianfei ;Zhang, Kai ;Zhao, Xiaolin ;Yang, Chuncheng ] Key Laboratory for Liquid-Solid Struct 更多
来源：Journal of Applied Physics
摘要：Local structure inheritance signatures were observed during the alloying process of the Ag50Sn50melt, using high-temperature X-ray diffraction and ab initio molecular dynamics simulations. The coordination number Nmaround Ag atom is similar in the alloy and in pure Ag melts (Nm∼10), while, during the alloying process, the local structure around Sn atoms rearranges. Sn-Sn covalent bonds were substituted by Ag-Sn chemical bonds, and the total coordination number around Sn increases by about 70% as compared with those in the pure Sn melt. Changes in the electronic structure of the alloy have been studied by Ag and Sn K-edge X-ray absorption spectroscopy, as well as by calculations of the partial density of states. We propose that a leading mechanism for local structure inheritance in Ag50Sn50is due to s-p dehybridization of Sn and to the interplay between Sn-s and Ag-d electrons.
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