零温固态氖原子的动能、动量分布和结构
Atomic kinetic energy, momentum distribution and structure of solid neon at zero-temperature
摘要：
本文用扩散蒙特卡罗方法和Aziz HFD-B对势计算了固体Ne的基态原子动能、$E_{k}$和动量分布。这种方法被证明是执行显着的晶体，因为我们得到了很好的协议与实验热力学数据。此外，我们研究了固体Ne的结构特性，密度接近平衡，通过估计的径向对分布函数，林德曼的比率和原子密度分布周围的位置的完美的晶格。我们在平衡密度下的$E_{k}$值为$41.51(6)$ K，这与Timms { \it et al.}最近的预测完全一致，$41(2)$ K，基于他们在$4 - 20$ K温度范围内进行的深度非弹性中子散射实验，以及以前用Lennard-Jones和Aziz HFD-C2原子成对相互作用获得的路径积分Monte Carlo结果。固体Ne的单体密度函数计算准确，并发现完全适合，在统计不确定性，高斯曲线。此外，我们分析了固体Ne的非谐性的程度，通过计算它的一些微观基态性质在传统的谐波方法。我们提供了有见地的比较固体$^4$他在德拜模型方面，为了大小的相关性Ne的非谐波效应。
英文摘要：
We report on the calculation of the ground-state atomic kinetic energy, $E_{k}$, and momentum distribution of solid Ne by means of the diffusion Monte Carlo method and Aziz HFD-B pair potential. This approach is shown to perform notably for this crystal since we obtain very good agreement with respect to experimental thermodynamic data. Additionally, we study the structural properties of solid Ne at densities near the equilibrium by estimating the radial pair-distribution function, Lindemann's ratio and atomic density profile around the positions of the perfect crystalline lattice. Our value for $E_{k}$ at the equilibrium density is $41.51(6)$ K, which agrees perfectly with the recent prediction made by Timms {\it et al.}, $41(2)$ K, based on their deep-inelastic neutron scattering experiments carried out over the temperature range $4 - 20$ K, and also with previous path integral Monte Carlo results obtained with the Lennard-Jones and Aziz HFD-C2 atomic pairwise interactions. The one-body density function of solid Ne is calculated accurately and found to fit perfectly, within statistical uncertainty, to a Gaussian curve. Furthermore, we analyze the degree of anharmonicity of solid Ne by calculating some of its microscopic ground-state properties within traditional harmonic approaches. We provide insightful comparison to solid $^4$He in terms of the Debye model, in order to size the relevance of anharmonic effects in Ne.
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