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首页> 外文期刊>The Journal of Chemical Physics >Computational study of the melting-freezing transition in the quantum hard-sphere system for intermediate densities. I. Thermodynamic results
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Computational study of the melting-freezing transition in the quantum hard-sphere system for intermediate densities. I. Thermodynamic results

机译：中等密度量子硬球系统中融化转变的计算研究。一，热力学结果

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摘要

The points where the fluid-solid (face-centered-cubic) transition takes place in the quantum hard-sphere system, for reduced densities 0.85 >rho(*)(N)> 0.5 (reduced de Broglie wavelengths lambda(*)(B)<= 0.8), have been determined via calculations of Helmholtz free energies. A number of complementary methods have been utilized, namely, path-integral Monte Carlo simulations for fixing the basic thermodynamic and structural quantities, Ornstein-Zernike computations of the fluid isothermal compressibilities using the centroid correlations, and applications of the Einstein crystal technique. Attention is paid to the evaluation of the statistical uncertainties in the isothermal compressibilities and also to the quantum implementation of the Einstein crystal technique by including explicitly the constraint of fixed center of mass. The equation of state along the fluid lambda(*)(B) branches studied has been determined with two methods, one based on the isothermal compressibilities and the other on the usual virial estimator. Along the solid lambda(*)(B) branches the equation of state has been fixed with the virial estimator. The results indicate that the phase transition investigated is governed by entropic effects and that the fluid-solid coexistence densities are arranged along a straight line rho(*)(FCC)=rho(rho(*)(F)), a behavior which at least holds even for lambda(*)(B)< 2, as revealed by completing the present analysis with data available in the literature. (c) 2007 American Institute of Physics.
机译：在量子硬球系统中发生流固（面心立方）转变的点，对于降低的密度0.85> rho（*）（N）> 0.5（降低的布罗意波长lambda（*）（B ）<= 0.8），是通过计算亥姆霍兹自由能确定的。已经使用了许多补充方法，即用于固定基本热力学和结构量的路径积分蒙特卡罗模拟，使用质心相关性的流体等温压缩率的Ornstein-Zernike计算以及爱因斯坦晶体技术的应用。通过明确地包括固定的质心约束，要注意评估等温压缩性中的统计不确定性以及爱因斯坦晶体技术的量子实现。沿着研究的流体lambda（*）（B）分支的状态方程已通过两种方法确定，一种基于等温压缩率，另一种基于通常的病毒估计。沿着固体lambda（*）（B）分支，状态方程已由病毒估计器固定。结果表明，所研究的相变受熵的影响，并且流固共存密度沿直线排列rho（*）（FCC）= rho（rho（*）（F）），在通过使用文献中的可用数据完成本分析后发现，即使对于lambda（*）（B）<2，最小二乘均成立。 （c）2007年美国物理研究所。

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