Polyhedron and Bonded Pairs in Rapid Solidification Melten Compound AuCu3

Based on the FS(Finnis-Sinclair) many-body potential model, the rapid cooling process of a system, which consists of 375 Cu atoms and 125 Au atoms, controlled by period boundary condition was simulated. The dependence of pair distribution function of melten compound AuCu3 on the temperature under these conditions was researched. It can be concluded that the noncrystal exists under 700 K, and the liquid-glass transition temperature is approximately 680 K according to the Abraham′s method. Furthermore, the feature of version of cluster in melten AuCu3 was investigated by Honeycutt pair analysis technique. It is demonstrated that the structural configuration in melten AuCu3 has remarkable variation during the formation of noncrystal according to the relationship between the bonded pairs and polyhedron and temperatures. The defective polyhedra in liquid AuCu3 have greatest changes accompanying the changing temperatures.