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摘要翻译：
我们展示了如何推广格子开关蒙特卡罗方法来计算二元系的相图。一个全局坐标变换与粒子直径的修正相结合，使多组分系统能够在一个单一的蒙特卡罗模拟中被探索并直接与一个合适的参考状态进行比较。我们用该方法计算了二元硬球晶体的自由能。在中等尺寸比下，α=0.58和α=0.73的计算结果与前人的结果一致，证实AB2和AB13是稳定的结构。我们还发现AB（CsCl）结构在实验报道的尺寸比和体积下不是熵稳定的，因此这些观察不能单独用堆积效应来解释。
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英文标题：
《Lattice-switch Monte Carlo for binary hard-sphere crystals》
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作者：
A.N. Jackson and G.J. Ackland
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最新提交年份：
2007
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分类信息：
一级分类：Physics 物理学
二级分类：Statistical Mechanics 统计力学
分类描述：Phase transitions, thermodynamics, field theory, non-equilibrium phenomena, renormalization group and scaling, integrable models, turbulence
相变，热力学，场论，非平衡现象，重整化群和标度，可积模型，湍流
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英文摘要：
We show how to generalize the Lattice Switch Monte Carlo method to calculate the phase diagram of a binary system. A global coordinate transformation is combined with a modification of particle diameters, enabling the multi-component system in question to be explored and directly compared to a suitable reference state in a single Monte Carlo simulation. We use the method to evaluate the free energies of binary hard sphere crystals. Calculations at moderate size ratios, \alpha=0.58 and \alpha=0.73, are in agreement with previous results, and confirm AB2 and AB13 as stable structures. We also find that the AB(CsCl) structure is not entropically stable at the size ratio and volume at which it has been reported experimentally, and therefore that those observations cannot be explained by packing effects alone.
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PDF链接：
https://arxiv.org/pdf/708.0497
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