摘要
基于第一性原理,运用多体展开理论和原子团簇理论,通过拟合两体相互势能和总的相互势能,提出了一种计算fcc固氖结合能的简便新公式,并利用新公式的结果对固氖结合能和高压压缩特性与实验值做了比较。结果表明:这个新公式能够简单、准确地描述固氖的结合能和高压物态特性,且在整个实验压强范围内(0~238 GPa)与DAC实验值完全吻合,误差在3%以内。这个公式对各种状态的所有惰性元素结合能和高压压缩特性的研究具有重要意义。
Based on the first principles and quantum mechanics,a new approach is put forward to calculate the cohesive energy of face-centered cubic solid neon,in which both the two-body and the total many-body interaction potentials are reasonably emphasized by a new combination formula.It shows that the new scheme is a simple and accurate tool to understand the high-pressure behaviors of solid neon,and the result are in very good agreement with the recent diamond anvil cell(DAC)experiment at the whole experimental pressure range 0-238 GPa,which is demonstrated by the mean absolute relative errors of 3%.This formula is of great importance for the study of cohesive energy and the high-pressure compression properties of all inert elements in various states.
作者
郑兴荣
李向富
陈海军
郑燕飞
ZHENG Xingrong;LI Xiangfu;CHEN Haijun;ZHENG Yanfei(College of Electrical Engineering,Longdong University,Qingyang 745000,China;School of Physics Science and Technology,Southwest University,Chongqing 400715,China)
出处
《青海大学学报（自然科学版）》
2018年第1期81-87,共7页
Journal of Qinghai University(Natural Science)
基金
甘肃省教育厅高等学校科学研究项目(2015B-113)
国家自然科学基金项目(11565018)
关键词
固氖
第一性原理
一种新公式
结合能
压缩特性
solid neon
first principles
a new formula
cohesive energy
compressibility
