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Poisson's ratio of the fcc hard sphere crystal at high densities

机译:高密度FCC硬球晶体的泊松比

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Elastic constants and the Poisson ratio of the fcc hard-sphere crystalline phases,free of defects and with vacancies,are determined by two Monte Carlo methods: (i) the analysis of the box fluctuations in the constant pressure ensemble with variable box shape (N-P-T) and (ii) by the free-energy differentiation with respect to deformation in the fixed box ensemble (N-V-T).Very good agreement is observed for the extrapolated to the infinitely large system limit results of both the methods.The coefficients of the leading singularities of the elastic constants near close packing are estimated;they are well described by the free volume approximation.Two mechanisms influencing the Poisson ratio are studied,(i) It is shown that at high densities particle motions decrease the Poisson ratio with respect to the static case which corresponds to zero temperature.Simulations performed for systems of soft spheres,interacting through n-inverse-power potentials,r~(-n),show that the elastic constants of the hard spheres can be obtained in the limit n->implied by.When T->0 the elastic constants of the soft spheres tend to those of the static model,(ii) It is also shown that vacancies decrease C_(11) and C_(44) and increase C_(12) and,hence,increase the Poisson ratio with respect to the defect-free state of the system.
机译:无缺陷且无空位的fcc硬球晶相的弹性常数和泊松比通过两种蒙特卡洛方法确定:(i)分析具有可变盒形(NPT)的恒压系中的盒波动)和(ii)通过固定盒系综(NVT)中的变形的自由能微分,两种方法的无限大系统极限结果的外推法都观察到很好的一致性。估计了紧密堆积附近的弹性常数;用自由体积近似法可以很好地描述它们。研究了两种影响泊松比的机制,(i)表明,在高密度下,粒子运动相对于静运动会降低泊松比。零温度的情况。对软球系统的模拟,通过n个逆功率势r〜(-n)相互作用,表明当T-> 0时,软球的弹性常数趋于静态模型的弹性常数,(ii)还表明空位会降低C_(11)和C_(44)增大C_(12),从而相对于系统的无缺陷状态增加泊松比。

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