摘要
主要研究了利用分子动力学方法(MD)模拟等离子体与材料表面相互作用过程时分子动力学方法的参数对模拟结果的影响。详细分析了Berendsen热浴的应用时间、耦合强度和模拟时间量(单个轨迹的作用时间、弛豫时间)对模拟结果的影响,结果表明,热浴的应用时间对模拟结果的影响很大,而其它参数对模拟结果没有太大的影响。
The purpose of this paper is to investigate the effects of parameters on molecular dynamics method. The effects of the application time of heat bath, coupling strength and simulation time-scale（ integration time, relaxation time） on the etching are shown. The simulation results show that the heat-bath application time have the significantly effect on the etching. The other parameters relevant to the MD method have no slight influence on the etching.
关键词
分子动力学
热浴
弛豫
刻蚀
molecular dynamics, heat bath, relaxation, etching
