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通讯:晶体中对关联函数的积分方程理论。

Communication: Integral equation theory for pair correlation functions in a crystal.

作者信息

Jaiswal Anubha, Bharadwaj Atul S, Singh Yashwant

机构信息

Department of Physics, Banaras Hindu University, Varanasi 221 005, India.

出版信息

J Chem Phys. 2014 Jun 7;140(21):211103. doi: 10.1063/1.4881420.

Abstract

A method for calculating pair correlation functions in a crystal is developed. The method is based on separating the one- and two-particle correlation functions into the symmetry conserving and the symmetry broken parts. The conserving parts are calculated using the integral equation theory of homogeneous fluids. The symmetry broken part of the direct pair correlation function is calculated from a series written in powers of order parameters and that of the total pair correlation function from the Ornstein-Zernike equation. The results found for a two-dimensional hexagonal lattice show that the method provides accurate and detailed informations about the pair correlation functions in a crystal.

摘要

开发了一种计算晶体中对关联函数的方法。该方法基于将单粒子和双粒子关联函数分离为对称守恒部分和对称破缺部分。守恒部分使用均匀流体的积分方程理论进行计算。直接对关联函数的对称破缺部分由按序参量幂次展开的级数计算得出,而总对关联函数的对称破缺部分则由奥恩斯坦 - 泽尔尼克方程计算得出。二维六角晶格的计算结果表明,该方法能提供有关晶体中对关联函数的准确且详细的信息。

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