关于RLA模型微观的计算机模拟

Diffusion theory-based study of an exchange-reaction of RLA model

以扩散理论为基础,建立以"基本微观过程"为核心的新模型.引入交换比的概念,对存在表面活化剂时薄膜生长的微观过程用Kinetic Monte Carlo方法进行计算机模拟.模拟发现,活化层原子和沉积原子都会发生跨层间的扩散.跨层扩散主要是单个原子的扩散,层间扩散的原子数目随着温度的升高或沉积厚度的增加而增多.RLA模型中的"交换作用"只是若干个"基本微观过程"的组合,大多数交换不是位置的"完全交换",交换比也并非恒为1.

On the basis of the classic diffusion theory a novel model consisting of the basic micro-processes was advanced. First, the concept of exchange rate was introducedand and then, the growing process of surfactant- mediated epitaxial thin-film growth with the method of Kinetic Monte Carlo （KMC） was simulated. Through the simulation, it was found that both surfactant atoms and adatoms would diffuse from one layer to another. This kind of diffusion mainly happened between single atoms and the numbers of this diffusion increased with the increase in the growth temperature or increase in the deposition depth. The exchange reaction of RLA model was the combination of several basic micro-processes, the majority of exchange was not complete position exchange and the exchange rate was not constant.