In this paper, the simple, rejection-based kinetic Monte Carlo simulation method is applied for the approximate simulation of the etch rates and three-dimensional etch structures during anisotropic wet etching of sapphire. Based on the analysis of the composition of the atomic structure of sapphire, a model of the simplified atomic structure of sapphire is proposed, which reduces the difficulty of classifying types of surface atoms on the different crystallographic planes. This enables adopting a previously proposed six-index classification method (to differentiate effectively between the various surface atoms of sapphire) and a previously proposed removal probability function (RPF) (to link the removal probability of the surface atom with the configuration of its neighbors). By reducing errors between simulated rates and experimental rates of 11 typical crystallographic planes in the <−1 1 0 0> and <1 1 −2 0> crystallographic zones continuously with an evolutionary algorithm, reasonable values of nine energy parameters of the RPF are obtained. The simulated results describe approximately the experimental counterparts.

在本文中，简单的、基于拒绝的动力学蒙特卡罗模拟方法被应用于蓝宝石各向异性湿法蚀刻过程中蚀刻速率和三维蚀刻结构的近似模拟。在分析蓝宝石原子结构组成的基础上，提出了一种简化的蓝宝石原子结构模型，降低了不同晶面表面原子类型分类的难度。这使得采用先前提出的六指数分类方法（有效区分蓝宝石的各种表面原子）和先前提出的去除概率函数（RPF）（将表面原子的去除概率与其相邻原子的配置联系起来） . 通过进化算法不断减小<-1 1 0 0>和<1 1 -2 0>晶区11个典型晶面的模拟率和实验率之间的误差，得到RPF的9个能量参数的合理值. 模拟结果大致描述了实验对应物。