ABSTRACT A critic issue of the application of the conventional grand-canonical Monte Carlo (GCMC) method in high-density systems is the low acceptance ratio of insertion. Previous studies have revealed that this can be overcome by the cavity-biased (CB) insertion method in simulations of vapours, fluids and liquids. Here, we demonstrate that the method is also highly efficient in metals. Using the Fe–H system as an example, we find that the acceptance ratio of inserting H into Fe lattice is increased by several times using the CB GCMC method. The method is more valid than the conventional one at bulk H concentration over 5‰, implying that the CB GCMC method is highly efficient when there are deep traps for H in simulation systems, i.e. dislocations and interfaces. Application of the method in nanocrystalline Fe shows that the CPU time required for obtaining an equilibrium distribution of H is reduced by 60%.

中文翻译：

---

使用腔偏置法的大正则系综蒙特卡罗模拟在金属中的应用

摘要 在高密度系统中应用传统的正则蒙特卡罗 (GCMC) 方法的一个关键问题是插入的低接受率。先前的研究表明，这可以通过模拟蒸汽、流体和液体中的腔偏置 (CB) 插入方法来克服。在这里，我们证明该方法在金属中也非常有效。以Fe-H体系为例，我们发现使用CB GCMC方法将H插入Fe晶格的接受率提高了数倍。该方法在体H浓度超过5‰时比传统方法更有效，这意味着当模拟系统中存在深陷阱，即位错和界面时，CB GCMC方法是高效的。