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Entropy of hard spheres in the close-packing limit

机译:密堆积极限中硬球的熵

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The Helmholtz free energies of the face-centred cubic (FCC) and hexagonal close packed (HCP) hard-sphere solids in the close-packing limit have been evaluated using two different approaches based on the Einstein crystal method. Different system sizes and orientations of the crystal with respect to the simulation box have been investigated, both methods giving free energies that are consistent within statistical uncertainty. Our results show that for a given orientation of the crystal and system size, the FCC crystal is always slightly more stable than the HCP, the free-energy difference remaining practically constant with the number of particles up to the thermodynamic limit. In agreement with previous calculations, it is found that the free-energy difference between the HCP and FCC crystals at close packing in the thermodynamic limit is 0.001 164(8) Nk(B)T.
机译:使用基于爱因斯坦晶体方法的两种不同方法,评估了在密堆积极限中面心立方(FCC)和六角密堆积(HCP)硬球固体的亥姆霍兹自由能。已经研究了晶体相对于模拟盒的不同系统尺寸和取向,两种方法都给出了在统计不确定性范围内一致的自由能。我们的结果表明,对于给定的晶体取向和系统尺寸,FCC晶体总是比HCP稍微稳定一些,自由能差在粒子数达到热力学极限时几乎保持恒定。与以前的计算一致,发现在热力学极限下,紧密堆积的HCP和FCC晶体之间的自由能差为0.001 164(8)Nk(B)T。

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