Abstract: The dependence of pair distribution function of molten compound AuCu3 on temperature under rapid cooling conditions has been researched by molecular dynamics simulation technique. It is concluded that there exists noncrystal structure at 700 K from the result that the second peak of g(r) of molten AuCu3 has been splitted into two sub-peaks. The feature of version of cluster in molten AuCu3 has been investigated by Honeycutt pair analysis technique. It is demonstrated that the structural configuration in molten AuCu3 has remarkable variation during the formation of noncrystal according to the relationship between the bonded pairs, polyhedron and temperatures. The defective polyhedra in liquid AuCu3 have greatest change accompanying the changing temperatures. The noncrystal is not “frozen liquid”.

Key words: FS(Finnis-Sinclair) many-body potential, Molecular dynamics simulation, Rapid solidification