Qin Jingyu, Liu Hui, Gu Tingkun, Bian Xiufang
The Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Southern Campus, Jinan 250061, People's Republic of China.
J Phys Condens Matter. 2009 Apr 15;21(15):155106. doi: 10.1088/0953-8984/21/15/155106. Epub 2009 Mar 20.
By applying ab initio molecular dynamics simulation to liquid Cu(6)Sn(5) alloy, the hetero-coordination tendency is discovered by Bathia-Thornton partial correlation functions and a chemical short-range parameter. However the local structural environment of Sn in l-Cu(6)Sn(5) alloy resembles that of liquid Sn by Voronoi analysis. A new feature, i.e. a subpeak in between the first and second peaks, is discovered by the present method which implies that topologically disordered β-Sn-type structural units may exist in l-Cu(6)Sn(5) alloy. The local density states of electrons show that both Cu-Sn and Sn-Sn bonding exist in l-Cu(6)Sn(5) alloy. This work suggests that chemical short-range order between unlike atoms and self-coordination between Sn atoms coexists in l-Cu(6)Sn(5) alloy.
通过对液态Cu(6)Sn(5)合金进行从头算分子动力学模拟，利用Bathia-Thornton部分相关函数和化学短程参数发现了异配位趋势。然而，通过Voronoi分析，l-Cu(6)Sn(5)合金中Sn的局部结构环境与液态Sn相似。本方法发现了一个新特征，即在第一和第二峰之间有一个子峰，这意味着l-Cu(6)Sn(5)合金中可能存在拓扑无序的β-Sn型结构单元。电子的局域密度态表明，l-Cu(6)Sn(5)合金中同时存在Cu-Sn键和Sn-Sn键。这项工作表明，l-Cu(6)Sn(5)合金中不同原子之间的化学短程有序和Sn原子之间的自配位共存。
