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Locally preferred structure in simple atomic liquids

机译:简单原子液体中的本地首选结构

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We propose a method to determine the locally preferred structure of model liquids.The latter is obtained numerically as the global minimum of the effective energy surface of clusters formed by small numbers of particles embedded in a liquidlike environment.The effective energy is the sum of the intracluster interaction potential and of an external field that describes the influence of the embedding bulk liquid at a mean-field level.Doing so we minimize the surface effects present in isolted clusters without introducing the full blown geometricla frustration present in bulk condensed phases.We find that the locally preferred struture of the Lennard-Jones liquid is an icoshedron,and that the liquidlike environment only slightly reduces the relative stability of the icosahedral cluster.The influence of the boundary conditions on the nature of the ground-state configuration of Lennard-Jones cluster is also discussed.
机译:我们提出了一种确定模型液体局部优选结构的方法,后者是通过数值形式获得的,该模型是由嵌入在类液体环境中的少量粒子形成的团簇的有效能表面的整体最小值。团簇内部的相互作用势和描述在平均场水平下嵌入大块液体的影响的外部场,因此我们在不引入大块凝结相中存在的完全爆裂的几何沮丧的情况下,使孤立的簇中存在的表面效应最小化。 Lennard-Jones液体的局部首选结构是二十面体,而类似液体的环境只会稍微降低二十面体簇的相对稳定性。边界条件对Lennard-Jones基态构型性质的影响还讨论了集群。

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