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Modeling diffusion and phase transitions by a uniform-acceptance force-bias Monte Carlo method

机译：通过均匀接受力偏置蒙特卡洛方法对扩散和相变建模

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摘要

The uniform-acceptance force-bias Monte Carlo (UFMC) method [G. Dereli, Mol. Simul. 8, 351 (1992)] is a little-used atomistic simulation method that has strong potential as alternative or complementary technique to molecular dynamics (MD). We have applied UFMC to surface diffusion, amorphization, melting, glass transition, and crystallization, mainly of silicon. The purpose is to study the potential and the limitations of the method: to investigate its applicability, determine safe and effective values of the two UFMC parameters-a temperature and a maximum allowed atomic displacement per iteration step-that lead to reliable results for different types of simulations, assess the computational speed increase relative to MD, discover the microscopic mechanisms that make UFMC work, and show in what kind of simulations it can be useful and preferable over MD. It is found that in many simulations, UFMC can be a very efficient alternative to MD: it leads to analogous results in much fewer iteration steps. Due to the straightforward formalism of UFMC, it can be easily implemented in any MD code. Thus both methods can be combined and applied in turn, using UFMC for the acceleration of certain processes and MD for keeping precision and monitoring individual atom trajectories.
机译：均匀接受力偏向蒙特卡罗（UFMC）方法[G.莫雷·德里（Dereli）同谋8，8，351（1992）]是一种很少使用的原子模拟方法，具有作为分子动力学（MD）的替代或补充技术的强大潜力。我们已将UFMC用于主要是硅的表面扩散，非晶化，熔融，玻璃化转变和结晶化。目的是研究该方法的潜力和局限性：研究其适用性，确定两个UFMC参数的安全和有效值-温度和每个迭代步骤的最大允许原子位移-得出不同类型的可靠结果模拟，评估相对于MD的计算速度增加，发现使UFMC发挥作用的微观机制，并显示在哪种模拟中它比MD更有用和更可取。发现在许多仿真中，UFMC可以替代MD，非常有效：它以更少的迭代步骤产生了相似的结果。由于UFMC的简单形式主义，它可以在任何MD代码中轻松实现。因此，可以使用UFMC加速某些过程，使用MD保持精度并监视单个原子轨迹，从而将两种方法组合起来并依次应用。

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