Molecular Dynamics Simulation and Analysis of Bulk and Surface Melting Processes for Metal Cu
金属Cu体熔化与表面熔化行为的分子动力学模拟与分析

Molecular dynamics simulations of the bulk and surface melting processes were performed for metal Cu. The variations of the structure and energy in the system during bulk melting process were analyzed. The movement of the solid/liquid interface position during surface melting process was observed. The interaction between atoms in the system adopts the embedded atom potential proposed by Mishin. The simulation results show that the structure and energy in the system vary discontinuously at 1585 K in bulk melting process and the solid/liquid interface remains unchanged at 1380 K in the surface melting process. The different mechanisms of the two melting processes induce lower thermodynamic melting point (1380 K) than the bulk melting point (1585 K). Surface melting is significant in real melting process, so the experimental datum measured is the thermodynamic melting point. The simulated melting point coincides well with the experimental one, thus it can be concluded that the present melting point simulation method is correct and effective, and the Mishin's embedded atom potential is suitable for dealing with complicated and disordered systems.