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Coarse-grained kinetic Monte Carlo simulation of diffusion in alloys

机译:合金扩散的粗粒动力学蒙特卡洛模拟

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摘要

We present a coarse-grained Monte Carlo method designed for the simulation of vacancy-mediated diffusion phenomena. A coarse-grained master equation is derived from the atomic scale master equation using an assumption of local equilibrium within each coarse-grained cell. Atomic kinetic Monte Carlo (AKMC) simulations are used to perform both the thermodynamic and the kinetic parametrization of the coarse-grained simulations. Quantitative reproduction of flux couplings is achieved in the coarse-grained simulation. The ability of the CKMC method to simulate kinetics controlled by diffusion such as a precipitate dissolution and the decay of sinusoidal modulations of the concentration field is illustrated on body-centered-cubic (bcc) model alloys with a clustering tendency. It is shown on the case of a model of the Fe-Cu alloy previously developed that the use of this method can reduce the computational cost of a kinetic simulation by several orders of magnitude.
机译:我们提出了一种用于模拟空位介导的扩散现象的粗粒度蒙特卡洛方法。粗粒度主方程是使用每个粗粒度单元内局部平衡的假设从原子尺度主方程导出的。原子动力学蒙特卡洛(AKMC)模拟用于执行粗粒度模拟的热力学和动力学参数化。通量耦合的定量再现在粗粒度模拟中实现。在具有聚集趋势的体心立方(bcc)模型合金上,说明了CKMC方法模拟由扩散控制的动力学的能力,该扩散例如为沉淀溶解和浓度场的正弦调制衰减。在先前开发的Fe-Cu合金模型的情况下表明,使用此方法可以将动力学模拟的计算成本降低几个数量级。

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