四面体液体中跨越玻璃态和结晶态的成核势垒
Nucleation barriers in tetrahedral liquids spanning glassy and crystallizing regimes
摘要：
四面体液体的结晶和玻璃化从基础和技术的观点来看都是重要的。在这里，我们研究通过广泛的伞抽样Monte Carlo计算机模拟的成核障碍的一个简单的模型四面体斑片状颗粒的制度，其中开放的四面体晶体结构（即立方和六方金刚石及其堆叠的混合物）是结晶稳定的。我们表明，通过改变角键的宽度，它是可能的，从玻璃形成模型移动到一个容易结晶的模型。从势垒的形状，我们推断的表面张力在形成的结晶团簇的作用。通过研究成核势垒随温度和片宽的变化趋势，我们能够确定一个最佳的片宽值。最后，我们发现，成核势垒是相同的，在我们的数值精度，对于金刚石晶体和它们的堆叠形式。
英文摘要：
Crystallization and vitrification of tetrahedral liquids are important both from a fundamental and a technological point of view. Here, we study via extensive umbrella sampling Monte Carlo computer simulations the nucleation barriers for a simple model for tetrahedral patchy particles in the regime where open tetrahedral crystal structures (namely cubic and hexagonal diamond and their stacking hybrids) are thermodynamically stable. We show that by changing the angular bond width, it is possible to move from a glass-forming model to a readily crystallizing model. From the shape of the barrier we infer the role of surface tension in the formation of the crystalline clusters. Studying the trends of the nucleation barriers with the temperature and the patch width, we are able to identify an optimal value of the patch size that leads to easy nucleation. Finally, we find that the nucleation barrier is the same, within our numerical precision, for both diamond crystals and for their stacking forms.
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