Molecular Dynamics Simulations of the Variation of Structure and Energy in the Solidification of Liquid Au

By means of molecular dynamics simulation technique, the solidification processes of Au3Cu under different cooling velocity has been studied. It hs been concluded that the cooling velocity is critical to the structure of Au3Cu. With pair distribution function and pairs analysis method, the local symmetry of molecular-cluster has been analyzed. The variations of potential energy with the temperature and the relationship between the energy and the structure of molecular-cluster have also been studied. From the viewpoint of the variation of energy, the conclusion has been discussed.