The Molecular Dynamics Simulation of epitaxial process of Si1-xGex/Si(100) was carried out by utilizing the Stillinger-Weber potential and Gear algorithm. The thermal dynamic effects due to different Ge content x were investigated. The relationship between the critical layer thickness and Ge contentx was obtained. It is also found that the diffusion ability of surface Ge atoms increases gradually as the epitaxial layer grows. The variation tendency of the simulation results are in accordance with the theoretical and experimental results of Bean[1].

采用Embedded-Atom Method（EAM）作用势函数，利用分子动力学方法模拟了冷却速度和压力对液态Au 凝固过程的影响。结果表明在相同压力下，冷却速度快时，形成非晶体；冷却速度慢时，形成晶体，冷却速度越慢，结晶温度越高，结晶进行得越充分，得到的结构越稳定。在同一冷却速度下，压力对晶体的结晶温度影响较大，压力越大，结晶温度越高，但结晶过程所用的时间不受压力影响。数值算例给出了不同冷却速度下的热力学及分子动力学过程。最后用固液两层构型的方法模拟了Au 的晶体生长过程。