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

作　　者：邹依彤 刘震[1] 严大东[1] ZOU Yitong;LIU Zhen;YAN Dadong(Department of Physics,Beijing Normal University,100875,Beijing,China)

机构地区：[1]北京师范大学物理学系,北京100875

出　　处：《北京师范大学学报（自然科学版）》2023年第6期962-968,共7页Journal of Beijing Normal University(Natural Science)

基　　金：国家自然科学基金资助项目(12004045)。

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Na_(2)O、Na_(2)S、K_(2)O和K_(2)S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.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 

分 类 号：O521[理学—高压高温物理]