Relative stability of columnar and crystalline phases in a system of parallel hard spherocylinders.
Relative stability of columnar and crystalline phases in a system of parallel hard spherocylinders.
复制标题
平行硬球柱系统中柱状相和晶相的相对稳定性。
DOI：
10.1103/physreva.43.4334
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发表时间：
1991
期刊：
影响因子：
--
通讯作者：
Frenkel
中科院分区：
文献类型：
--
作者：
Veerman;Frenkel
本文报道了长径比L/D=5和∞的平行球柱系统中柱状相稳定性的计算机模拟研究。结果发现，柱相的稳定范围强烈依赖于系统的大小。特别地，对于纵横比L/D=5的颗粒，在小系统（N=90）中观察到的柱状相对于N=1080个颗粒的系统消失。在它的位置，一个简单的六边形晶体（“AAA堆叠”）出现。根据我们目前的模拟，我们不能告诉是否后者阶段是真正的结晶或可能是近晶-B相。对于纵横比L/D=∞的颗粒，观察到类似的行为，尽管在这种情况下，即使对于我们研究的最大系统，仍然存在稳定的柱状“口袋”。我们已经计算了所有涉及新的六方相的相变的位置。
We report a computer-simulation study of the stability of the columnar phase in a system of parallel spherocylinders with aspect ratios L/D=5 and ∞. It is found that the range of stability of the columnar phase is strongly dependent upon the system size. In particular, for particles with an aspect ratio L/D=5, the columnar phase that is observed in small systems (N=90) disappears for a system of N=1080 particles. In its place, a simple hexagonal crystal (‘‘AAA stacking’’) appears. On the basis of our present simulations, we cannot tell whether the latter phase is truly crystalline or possibly a smectic-B phase. For particles with an aspect ratio L/D=∞, similar behavior is observed, although in this case a stable columnar ‘‘pocket’’ remains, even for the largest systems we studied. We have computed the locations of all phase transitions involving the new hexagonal phase.