再论硬椭球的phase diagram
Revisiting the phase diagram of hard ellipsoids
摘要：
在这项工作中，著名的Frenkel-Mulder相图的硬椭球的革命[分子。55，1171（1985）]的副本交换蒙特卡罗模拟的方式重新访问。该方法提供了良好的采样稠密系统，因此，固相可以访问，而不需要强加一个给定的结构。在高密度下，我们发现了塑性固体和fcc状晶体的半球形椭球体（prolates和oblates），和SM 2结构[物理评论E 75，020402（2007）]的x：1-prolates和1：x-oblates与x>=3。修正后的流体-晶体和各向同性-晶体的转变与Frenkel-Mulder图中的结果相当一致。一个有趣的结果是，对于小的系统尺寸（100个粒子），我们得到了2：1和1.5：1-无跃迁的长形状态方程，而在大密度下则发展了某种秩序。此外，对称扁圆的情况下也不愿意形成有序相。
英文摘要：
In this work the well-known Frenkel-Mulder phase diagram of hard ellipsoids of revolution [Mol. Phys. 55, 1171 (1985)] is revisited by means of replica exchange Monte Carlo simulations. The method provides good sampling of dense systems and so, solid phases can be accessed without the need of imposing a given structure. At high densities, we found plastic solids and fcc-like crystals for semi-spherical ellipsoids (prolates and oblates), and SM2 structures [Phys. Rev. E 75, 020402 (2007)] for x:1-prolates and 1:x-oblates with x>=3. The revised fluid-crystal and isotropic-nematic transitions reasonably agree with those presented in the Frenkel-Mulder diagram. An interesting result is that, for small system sizes (100 particles), we obtained 2:1 and 1.5:1-prolate equations of state without transitions, while some order is developed at large densities. Furthermore, the symmetric oblate cases are also reluctant to form ordered phases.
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