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NONPERTURBATIVE DENSITY FUNCTIONAL THEORY OF SOLID-TO-SOLID ISOSTRUCTURAL TRANSITIONS

机译:固体到固体的结构变迁的非扰动密度泛函理论

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We examine the phase diagram of systems of hard, spherical particles with a short-range attraction. Recent simulations as well as theoretical investigations predict for such systems an fcc-to-fcc isostructural transition which terminates at a critical point, and the existence of a single fluid phase. We use a nonperturbative density functional approach, by making a mapping of the inhomogeneous system onto a uniform fluid by means of the modified weighted density approximation (MWDA). Previous approaches were instead based on the separation of the potential into a hard-sphere repulsion and a short-range attraction with the latter treated in a mean-field fashion. We obtain improved results for the critical temperature, the middle density at the triple point and the overall shape of the phase diagram, but a worsening of the triple temperature with increasing range of interaction. [References: 19]
机译:我们检查了具有短程吸引力的硬球形颗粒系统的相图。最近的仿真以及理论研究都为此类系统预测了从fcc到fcc的同构过渡,该过渡在临界点终止,并且存在单个流体相。我们使用非扰动密度泛函方法,通过改进的加权密度近似(MWDA)将不均匀系统映射到均匀流体上。相反,以前的方法是基于将势分离为硬球排斥力和短程吸引力,后者以均场方式处理的。对于临界温度,三相点的中间密度和相图的整体形状,我们获得了改进的结果,但是随着相互作用范围的增加,三相温度变差了。 [参考:19]

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