具有严格单调力的软排斥势的反常相行为
Anomalous phase behavior of a soft-repulsive potential with a strictly monotonic force
摘要：
我们研究了一个经典的粒子质点系通过一个严格凸的软排斥势相互作用的相行为，该势与文献中迄今为止所考虑的成对软化排斥势不同，缺乏一个向下或零曲率的区域。尽管如此，这种相互作用的特点是由两个长度尺度，由于存在一系列的粒子间的距离，其中的斥力增加，减少距离，比在相邻区域慢得多。我们调查，使用广泛的蒙特卡罗模拟结合准确的自由能计算，所考虑的系统的相图。我们发现，该模型表现出多重入区的流固共存线，一个非常丰富的固体多态性与固-固过渡，和水一样的异常。尽管各向同性性质的粒子间的潜力，我们发现，在该系统可以存在的晶体结构中，也有一些非布拉维晶格，如cI 16和金刚石。
英文摘要：
We study the phase behavior of a classical system of particles interacting through a strictly convex soft-repulsive potential which, at variance with the pairwise softened repulsions considered so far in the literature, lacks a region of downward or zero curvature. Nonetheless, such interaction is characterized by two length scales, owing to the presence of a range of interparticle distances where the repulsive force increases, for decreasing distance, much more slowly than in the adjacent regions. We investigate, using extensive Monte Carlo simulations combined with accurate free-energy calculations, the phase diagram of the system under consideration. We find that the model exhibits a fluid-solid coexistence line with multiple re-entrant regions, an extremely rich solid polymorphism with solid-solid transitions, and water-like anomalies. In spite of the isotropic nature of the interparticle potential, we find that, among the crystal structures in which the system can exist, there are also a number of non-Bravais lattices, such as cI16 and diamond.
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