title: The complex structure of liquid Cu(6)Sn(5) alloy.
abstract: 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.
authors.affiliation: The Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Southern Campus, Jinan 250061, People's Republic of China.
authors.forename: Jingyu
authors.initials: J
authors.lastname: Qin
authors.forename: Hui
authors.initials: H
authors.lastname: Liu
authors.forename: Tingkun
authors.initials: T
authors.lastname: Gu
authors.forename: Xiufang
authors.initials: X
authors.lastname: Bian