元胞方法与蒙特卡洛方法相结合的薄膜生长过程模拟

利用仿真方法从原子尺度研究薄膜生长过程是当前薄膜研究领域的热点. 目前, 仿真方法主要在纳米尺度模型实现, 时空需求很大. 针对这一问题, 本文提出元胞和蒙特卡洛相结合的模拟方法, 实现对微米尺度模型薄膜生长过程的模拟. 利用元胞方法来实现模型表示以及演化计算, 从而降低对内存空间的要求, 提高计算效率, 并使用蒙特卡洛方法计算粒子的扩散概率. 通过对氮化硅薄膜生长过程进行具体研究, 将模拟结果与实际实验结果和分子动力学演化结果进行表面形貌和成分的比较, 验证了该方法的有效性.

Cellular metho d combined with Monte Carlo metho d to simulate the thin film growth pro cesses

Study on simulation method for the thin film growth processes on atomic scale is currently a hot research field. The simulation method mainly aiming at nanometer scale model demands huge computational cost and memory cost. In order to solve the problem, a cellular method combined with Monte Carlo method is presented in this article to simulate the growth processes of thin film on micron scale. Based on cellular method for model representation and evolutionary computation, we greatly reduce the memory requirements and improve the efficiency of computation, and the Monte Carlo method is used to determine the particle migration. Moreover, specific research on the growth process of silicon nitride thin film is implemented, and the simulation results are compared with the experimental data and the molecular dynamics simulation results of the surface morphology and composition, so as to verify the effectiveness of this method.