混合应变异质外延生长的动力学蒙特卡罗模拟
Kinetic Monte Carlo Simulation of Strained Heteroepitaxial Growth with Intermixing
摘要：
提出了一种用动力学蒙特卡罗方法模拟混合应变异质外延生长的有效方法。所使用的模型是基于一个固体对固体键计数公式，其中弹性效应被纳入使用球和弹簧模型。虽然理想化，这个模型仍然捕捉异质外延生长的许多方面，包括成核，表面扩散，以及由于弹性相互作用的长程效应。该算法结合了快速评估的弹性位移场与一个有效的实施拒绝减少动力学蒙特卡罗的基础上使用上限的速率。前者采用多重网格法进行位移场的全局更新，采用扩展盒法进行局部更新。模拟结果表明了混合对应变膜生长的重要性。进一步，该方法被用来模拟自组装堆叠量子点的生长。
英文摘要：
An efficient method for the simulation of strained heteroepitaxial growth with intermixing using kinetic Monte Carlo is presented. The model used is based on a solid-on-solid bond counting formulation in which elastic effects are incorporated using a ball and spring model. While idealized, this model nevertheless captures many aspects of heteroepitaxial growth, including nucleation, surface diffusion, and long range effects due elastic interaction. The algorithm combines a fast evaluation of the elastic displacement field with an efficient implementation of a rejection-reduced kinetic Monte Carlo based on using upper bounds for the rates. The former is achieved by using a multigrid method for global updates of the displacement field and an expanding box method for local updates. The simulations show the importance of intermixing on the growth of a strained film. Further the method is used to simulate the growth of self-assembled stacked quantum dots.
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