三维应变异质外延的快速动力学蒙特卡罗模拟
Fast kinetic Monte Carlo simulation of strained heteroepitaxy in three dimensions
摘要：
介绍了基于球-弹簧格子模型的三维应变异形肽形态演化的加速算法。我们得到确切的格林函数形式主义的边界值在相关的晶格弹性问题。通过采用超粒子表面粗化近似，进一步提高了计算效率。模拟表面扩散的原子跳跃采用多步接受-拒绝算法进行采样。它利用快速估计的原子弹性能量从广泛的表列值调制的局部应变。参数控制接受-拒绝算法的准确性和效率之间的折衷。
英文摘要：
Accelerated algorithms for simulating the morphological evolution of strained heteroeptiaxy based on a ball and spring lattice model in three dimensions are explained. We derive exact Green's function formalisms for boundary values in the associated lattice elasticity problems. The computational efficiency is further enhanced by using a superparticle surface coarsening approximation. Atomic hoppings simulating surface diffusion are sampled using a multi-step acceptance-rejection algorithm. It utilizes quick estimates of the atomic elastic energies from extensively tabulated values modulated by the local strain. A parameter controls the compromise between accuracy and efficiency of the acceptance-rejection algorithm.
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