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Title: Stability and metallization of solid oxygen at high pressure

Abstract

Using first principles theory, a metallic molecular phase of solid oxygen is determined to be thermodynamically stable at elevated temperatures in the pressure range between 50 and 100 GPa.

Authors:
ORCiD logo [1];  [2]
  1. Department of Physics, University of Guelph, Guelph, Canada, Department of Chemistry and Chemical Biology
  2. Lawrence Livermore National Laboratory, Livermore, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1630773
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 22 Journal Issue: 22; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Elatresh, Sabri F., and Bonev, Stanimir A. Stability and metallization of solid oxygen at high pressure. United Kingdom: N. p., 2020. Web. doi:10.1039/C9CP05267D.
Elatresh, Sabri F., & Bonev, Stanimir A. Stability and metallization of solid oxygen at high pressure. United Kingdom. doi:https://doi.org/10.1039/C9CP05267D
Elatresh, Sabri F., and Bonev, Stanimir A. Wed . "Stability and metallization of solid oxygen at high pressure". United Kingdom. doi:https://doi.org/10.1039/C9CP05267D.
@article{osti_1630773,
title = {Stability and metallization of solid oxygen at high pressure},
author = {Elatresh, Sabri F. and Bonev, Stanimir A.},
abstractNote = {Using first principles theory, a metallic molecular phase of solid oxygen is determined to be thermodynamically stable at elevated temperatures in the pressure range between 50 and 100 GPa.},
doi = {10.1039/C9CP05267D},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 22,
volume = 22,
place = {United Kingdom},
year = {2020},
month = {6}
}

Journal Article:
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Works referenced in this record:

Stability of the high-pressure phases of CaTiO 3 perovskite at finite temperatures
journal, August 2012


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Demixing Instability in Dense Molten MgSiO 3 and the Phase Diagram of MgO
journal, March 2013


An integrated method to determine melting temperatures in high-pressure laser-heating experiments
journal, April 2008

  • Benedetti, Laura Robin; Antonangeli, Daniele; Farber, Daniel L.
  • Applied Physics Letters, Vol. 92, Issue 14
  • DOI: 10.1063/1.2906893

Structure and structure imperfections of solid β-oxygen
journal, September 1962


O 8 Cluster Structure of the Epsilon Phase of Solid Oxygen
journal, August 2006


Low-Energy Linear Structures in Dense Oxygen: Implications for the ε Phase
journal, May 2002


Structure of 'orange' 18 O 2 at 9.6 GPa and 297 K
journal, April 1983

  • Schiferl, D.; Cromer, D. T.; Schwalbe, L. A.
  • Acta Crystallographica Section B Structural Science, Vol. 39, Issue 2
  • DOI: 10.1107/S0108768183002219

Single-Crystal Structural Characterization of the Metallic Phase of Oxygen
journal, June 2009


Polymorphism of dense, hot oxygen
journal, August 2011

  • Goncharov, Alexander F.; Subramanian, N.; Ravindran, T. R.
  • The Journal of Chemical Physics, Vol. 135, Issue 8
  • DOI: 10.1063/1.3626860

Pressure-Induced Magnetic Collapse and Metallization of Molecular Oxygen: The ζ - O 2 Phase
journal, June 1998


New Phase Diagram of Oxygen at High Pressures and Temperatures
journal, December 2004


High-pressure infrared spectroscopy of solid oxygen
journal, April 2000


Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 124, Issue 21
  • DOI: 10.1063/1.2204597

On the Raman and infrared vibrational spectra of the ɛ and ζ phases of oxygen. Systematic DFT studies with localized basis sets
journal, October 2015


ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009


Structure and Bonding of Dense Liquid Oxygen from First Principles Simulations
journal, December 2003


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Optical response of very high density solid oxygen to 132 GPa
journal, February 1990

  • Desgreniers, Serge.; Vohra, Yogesh K.; Ruoff, Arthur L.
  • The Journal of Physical Chemistry, Vol. 94, Issue 3
  • DOI: 10.1021/j100366a020

Neutron-diffraction study of α - and β -oxygen
journal, February 1984


Solid oxygen
journal, November 2004


Electronic structure of dense solid oxygen from insulator to metal investigated with X-ray Raman scattering
journal, October 2019

  • Fukui, Hiroshi; Anh, Le The; Wada, Masahiro
  • Proceedings of the National Academy of Sciences, Vol. 116, Issue 43
  • DOI: 10.1073/pnas.1905771116

On the structure of high-pressure high-temperature η-O2
journal, April 2009

  • Lundegaard, Lars F.; Guillaume, Christophe; McMahon, Malcolm I.
  • The Journal of Chemical Physics, Vol. 130, Issue 16
  • DOI: 10.1063/1.3118970

Algorithm for sorting diffraction data from a sample consisting of several crystals enclosed in a sample environment apparatus
journal, June 1993

  • Johnson, S. W.; Nicol, M.; Schiferl, D.
  • Journal of Applied Crystallography, Vol. 26, Issue 3
  • DOI: 10.1107/S0021889892008422

New High-Pressure Structural Transition of Oxygen at 96 GPa Associated with Metallization in a Molecular Solid
journal, June 1995


First-principles calculations of the epsilon phase of solid oxygen
journal, June 2019


High-pressure Raman spectroscopy of solid oxygen
journal, December 1996


Inelastic x-ray scattering of dense solid oxygen: Evidence for intermolecular bonding
journal, August 2008

  • Meng, Y.; Eng, P. J.; Tse, J. S.
  • Proceedings of the National Academy of Sciences, Vol. 105, Issue 33
  • DOI: 10.1073/pnas.0805601105

Superconductivity in oxygen
journal, June 1998

  • Shimizu, K.; Suhara, K.; Ikumo, M.
  • Nature, Vol. 393, Issue 6687
  • DOI: 10.1038/31656

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Efficient pseudopotentials for plane-wave calculations
journal, January 1991


Structure of the metallic ζ -phase of oxygen and isosymmetric nature of the ε ζ phase transition: Ab initio simulations
journal, August 2007


Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997


Novel Phase of Solid Oxygen Induced by Ultrahigh Magnetic Fields
journal, June 2014


Evidence for a Magnetic Collapse in the Epsilon Phase of Solid Oxygen
journal, May 2005


Understanding the ε and ζ High-Pressure Solid Phases of Oxygen. Systematic Periodic Density Functional Theory Studies Using Localized Atomic Basis
journal, February 2015

  • Ochoa-Calle, A. J.; Zicovich-Wilson, C. M.; Hernández-Lamoneda, R.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 3
  • DOI: 10.1021/acs.jctc.5b00017

Solid oxygen revisited
journal, May 2018


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Observation of an O8 molecular lattice in the ɛ phase of solid oxygen
journal, September 2006

  • Lundegaard, Lars F.; Weck, Gunnar; McMahon, Malcolm I.
  • Nature, Vol. 443, Issue 7108
  • DOI: 10.1038/nature05174

Stability of magnesite and its high-pressure form in the lowermost mantle
journal, January 2004

  • Isshiki, Maiko; Irifune, Tetsuo; Hirose, Kei
  • Nature, Vol. 427, Issue 6969
  • DOI: 10.1038/nature02181

Noncolinear spin polarization from frustrated antiferromagnetism: A possible scenario for molecular oxygen at high pressure
journal, March 2000


Relation between O 8 cluster shape and vibrational spectra in the ε -phase of solid oxygen
journal, August 2019

  • Akahama, Yuichi; Fujihisa, Hiroshi; Hirao, Naohisa
  • Japanese Journal of Applied Physics, Vol. 58, Issue 9
  • DOI: 10.7567/1347-4065/ab355a

FINDSYM : program for identifying the space-group symmetry of a crystal
journal, January 2005


High-Pressure Phases of Calcium: Density-Functional Theory and Diffusion Quantum Monte Carlo Approach
journal, December 2010


Antiferromagnetic vs. non-magnetic ε phase of solid oxygen. Periodic density functional theory studies using a localized atomic basis set and the role of exact exchange
journal, January 2017

  • Ramírez-Solís, A.; Zicovich-Wilson, C. M.; Hernández-Lamoneda, R.
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 4
  • DOI: 10.1039/C6CP07445F

The ε Phase of Solid Oxygen: Evidence of an O 4 Molecule Lattice
journal, November 1999


Extended interactions in the ε phase of oxygen
journal, May 1987

  • Agnew, S. F.; Swanson, B. I.; Jones, L. H.
  • The Journal of Chemical Physics, Vol. 86, Issue 10
  • DOI: 10.1063/1.452547

Crystal structure of solid oxygen at high pressure and low temperature
journal, May 2002


Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981


Character of the α - β phase transition in solid oxygen
journal, April 1988


Spiral chain O4 form of dense oxygen
journal, January 2012

  • Zhu, L.; Wang, Z.; Wang, Y.
  • Proceedings of the National Academy of Sciences, Vol. 109, Issue 3
  • DOI: 10.1073/pnas.1119375109

Direct Determination of the Magnetic Structure of the Delta Phase of Oxygen
journal, July 2004