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Stability and metallization of solid oxygen at high pressure

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI:https://doi.org/10.1039/c9cp05267d· OSTI ID:1860780
 [1];  [2]
  1. Univ. of Guelph, ON (Canada); Cornell Univ., Ithaca, NY (United States). Baker Lab.
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
+ Show Author Affiliations
The phase diagram of oxygen is investigated for pressures from 50 to 130 GPa and temperatures up to 1200 K using first-principles theory. A metallic molecular structure with the P63/mmc symmetry (η' phase) is determined to be thermodynamically stable in this pressure range at elevated temperatures above the ε(O8) phase. Crucial for obtaining this result is the inclusion of anharmonic lattice dynamics effects and accurate calculations of exchange interactions in the presence of thermal disorder. Overall, we present analysis of electronic, structural, and thermodynamic properties of solid oxygen at 0 K and finite temperature with hybrid exchange functionals, including a comparison with available experimental data.
Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE; USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC52-07NA27344
OSTI ID:
1860780
Alternate ID(s):
OSTI ID: 1630773
Report Number(s):
LLNL-JRNL-766084; 950740
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 22 Vol. 22; ISSN 1463-9076
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English

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