钨表面扩散的迁移能垒：KMC模拟的参数化
Tungsten migration energy barriers for surface diffusion: a parameterization for KMC simulations
摘要：
计算了钨表面扩散的迁移势垒。我们的研究结果形成了一个自给自足的参数化动力学蒙特卡罗模拟任意粗糙的原子钨表面，以及纳米结构，如纳米尖端和纳米团簇。参数化包括第一和第二最近邻原子跳跃过程，以及第三最近邻交换过程。用微移弹性带方法计算了各过程的迁移能垒。发现所有过程的相同尝试频率是足够的，并且该值适合于分子动力学模拟。该模型通过正确模拟与动力学Monte Carlo的能量有利的W纳米团簇的形状，在良好的协议与分子动力学模拟。
英文摘要：
We have calculated the migration barriers for surface diffusion on Tungsten. Our results form a self-sufficient parameterization for Kinetic Monte Carlo simulations of arbitrarily rough atomic tungsten surfaces, as well as nanostructures such as nanotips and nanoclusters. The parameterization includes first- and second-nearest neighbour atom jump processes, as well as a third-nearest neighbour exchange process. The migration energy barriers of all processes are calculated with the Nudged Elastic Band method. The same attempt frequency for all processes is found sufficient and the value is fitted to Molecular Dynamics simulations. The model is validated by correctly simulating with Kinetic Monte Carlo the energetically favourable W nanocluster shapes, in good agreement with Molecular Dynamics simulations.
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