高压下Ne与离子晶体的反应机制
Driving factor of neon reaction with ionic compounds at high pressure
邹依彤 1刘震 1严大东1
作者信息
- 1. 北京师范大学物理学系,100875,北京
- 折叠
摘要
通过第一性原理计算后发现,高压下Ne与离子晶体可在一定压强范围内形成稳定或亚稳定结构,稳定性驱动因素为长程静电能的减小.为验证该结论,将Ne分别与Na2O、Na2S、K2O和K2S在高压下混合,通过数值计算并分析后发现,在一定压强范围内所形成的结构为稳态或亚稳态.该工作系统总结的含Ne化合物的稳定性来源,对探究Ne在高压下的性质有重要意义.
Abstract
First-principle-study reveals stability or metastability of neon reactivity with ionic compounds at high pressure.The stability-driven factor is reduction of long-range Coulomb energy of the lattice.To verify this conclusion,neon was mixed with sodium oxide,sodium sulfide,or with potassium oxide and potassium sulfide,respectively,at high pressure.The resulting structures formed in a certain pressure range were found to be stable or metastable through numerical calculations and analysis.The source of stability of neon-containing compounds is summarized.This is of great significance in exploring the properties of neon at high pressures.
关键词
氖/高压/第一性原理/离子晶体/长程静电能Key words
neon/high pressure/first principles/ionic crystal/long-range electrostatic energy引用本文复制引用
出版年
2023
国家科技期刊平台
NSTL
维普
万方数据