| Issue |
EPL
Volume 100, Number 2, October 2012
|
|
|---|---|---|
| Article Number | 26005 | |
| Number of page(s) | 4 | |
| Section | Condensed Matter: Structural, Mechanical and Thermal Properties | |
| DOI | https://doi.org/10.1209/0295-5075/100/26005 | |
| Published online | 01 November 2012 | |
High-pressure structures and metallization of sodium chloride
State Key Lab of Superhard Materials, Jilin University - Changchun 130012, PRC
(a) mym@jlu.edu.cn
Received: 31 July 2012
Accepted: 26 September 2012
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 0–800 GPa. In addition to the known low-pressure insulating phases, we find three novel orthorhombic high-pressure structures: oC8 (stable at 322–645 GPa), oI8 (stable at 645–683 GPa), and oP16 (stable at above 683 GPa). 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.
PACS: 62.50.-p – High-pressure effects in solids and liquids / 61.50.-f – Structure of bulk crystals / 71.20.-b – Electron density of states and band structure of crystalline solids
© EPLA, 2012
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