从液态结构到解析熵：引入结构协方差
From Liquid Structure to Configurational Entropy: Introducing Structural Covariance
摘要：
我们使用高温膨胀将液体的构型熵与其局部能量景观的几何性质联系起来。有人提出，局部结构之间的相关性产生的重叠，是几何性质，可以有效地确定使用高温液体的固有结构。我们定量地展示了这些局部结构波动的高温协方差如何从它们的几何重叠中产生，结合它们的能量稳定性，控制熵随能量降低而降低。我们应用这种形式主义的家庭的有利的局部结构（FLS）晶格模型与两个低对称性FLS的发现，无论是结晶或形成一个玻璃冷却。协方差，晶体能量和估计的冻结温度进行测试，作为可能的预测模型系统中的玻璃形成能力。
英文摘要：
We connect the configurational entropy of a liquid to the geometrical properties of its local energy landscape, using a high-temperature expansion. It is proposed that correlations between local structures arises from their overlap and, being geometrical in nature, can be usefully determined using the inherent structures of high temperature liquids. We show quantitatively how the high-temperature covariance of these local structural fluctuations arising from their geometrical overlap, combined with their energetic stability, control the decrease of entropy with decreasing energy. We apply this formalism to a family of Favoured Local Structure (FLS) lattice models with two low symmetry FLS's which are found to either crystallize or form a glass on cooling. The covariance, crystal energy and estimated freezing temperature are tested as possible predictors of glass-forming ability in the model system.
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