Medium‐range order and physical properties of Cu–20at.% Sb melts

• Published in: Journal of non-crystalline solids 2012-12, Vol.358 (23), p.3327-3331
• Main Authors: Guo, Fengxiang, Zheng, Hongliang, Qin, Jingyu, Qin, Xubo, Lv, Ting, Jia, Yan, Xu, Rongfu, Tian, Xuelei
• Format: Article
• Language: English
• Subjects: Ab initio molecular dynamics simulation; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Cu–Sb alloys; Electrical resistivity; Electron states; Exact sciences and technology; Liquid metals and alloys; Liquid structure; Methods of electronic structure calculations; Physics; Structure of solids and liquids; crystallography; Studies of specific liquid structures; X‐ray diffraction
• ISSN: 0022-3093; 1873-4812
• DOI: 10.1016/j.jnoncrysol.2012.09.007

Local structure of Cu–20at.%Sb melts has been studied by X‐ray diffraction and ab initio molecular dynamics simulation. Pre‐peaks in relation with medium‐range order are observed in structure factor. Negative Warren–Cowley parameters reflect the existence of chemical order. With an obvious pre‐peak, broadening intensities of Cu3Sb are in good agreement with experimental results, indicating structure similarity of Cu3Sb to ordered clusters in the melts. These imply that origin of pre‐peaks is in relation with Cu3Sb‐like clusters. Abnormally large activation energy of viscous flow and negative temperature coefficient of resistivity are well interpreted as the existence of medium‐range order clusters. ► The pre-peak in relation with MRO is found in the S(q) of liquid Cu–20at.% Sb. ► MRO is indicated to be related to the Cu3Sb clusters with CSRO in the melts. ► Viscosity and resistivity behaviors are well interpreted as the existence of MRO.