High-pressure structures and metallization of sodium chloride

被引：17

作者：

Chen, Xin ^{[1
]}

Ma, Yanming ^{[1
]}

机构：

[1] Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China

来源：

EPL | 2012年 / 100卷 / 02期

基金：

中国国家自然科学基金;

关键词：

X-RAY-DIFFRACTION; PHASE-TRANSITION; CRYSTAL-STRUCTURE; AB-INITIO; ENERGY; STATE; NACL; APPROXIMATION; EQUATION; FORM;

D O I：

10.1209/0295-5075/100/26005

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Sodium chloride (NaCl) is known as salt and an ionic insulator at ambient conditions. The high-pressure structures of NaCl have been extensively explored through a particle swarm structural search at zero temperature and pressure range of 0-800GPa. In addition to the known low-pressure insulating phases, we find three novel orthorhombic high-pressure structures: oC8 (stable at 322-645GPa), oI8 (stable at 645-683GPa), and oP16 (stable at above 683GPa). The oC8 structure can be metallized via band-gap closure under high pressure, while both oI8 and oP16 are metallic in their stable pressure ranges. Intriguingly, our predicted metallic high-pressure phases of NaCl retain predominant ionic behaviors. The peculiar conductive behaviors can be attributed to the extended anion sublattice. Copyright (C) EPLA, 2012

引用

页数：4

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