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Title: Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations

Abstract

We combine two first-principles computer simulation techniques, path integral Monte Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with densities ranging from 0.35 to 71 g cm-3 and temperatures ranging from 10 000 K to 5 × 108 K. These conditions are relevant for the interiors of giant planets and stars as well as for shock wave compression measurements and inertial confinement fusion experiments. We study the electronic structure of MgO and the ionization mechanisms as a function of density and temperature. We show that the L-shell orbitals of magnesium and oxygen hybridize at high density. This results in a gradual ionization of the L-shell with increasing density and temperature. In this regard, MgO behaves differently from pure oxygen, which is reflected in the shape of the MgO principal shock Hugoniot curve. The curve of oxygen shows two compression maxima, while that of MgO shows only one. We predict a maximum compression ratio of 4.66 to occur for a temperature of 6.73 × 107 K. Lastly, we research how multiple shocks and ramp waves can be used to cover a large range of densities andmore » temperatures.« less

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [2]
  1. Univ. of California, Berkeley, CA (United States); Univ. of Lyon (France)
  2. Univ. of California, Berkeley, CA (United States)
  3. Univ. of California, Berkeley, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  4. Univ. of California, Berkeley, CA (United States); Univ. of Rochester, NY (United States). Lab. for Laser Energetics
Publication Date:
Research Org.:
Univ. of California, San Diego, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)
OSTI Identifier:
1633879
Alternate Identifier(s):
OSTI ID: 1576664; OSTI ID: 1669248
Report Number(s):
LLNL-JRNL-813897
Journal ID: ISSN 0021-9606
Grant/Contract Number:  
NA0003842; SC0016248; AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 21; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Physics - Plasma physics , Physics - Condensed matter physics

Citation Formats

Soubiran, François, González-Cataldo, Felipe, Driver, Kevin P., Zhang, Shuai, and Militzer, Burkhard. Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations. United States: N. p., 2019. Web. https://doi.org/10.1063/1.5126624.
Soubiran, François, González-Cataldo, Felipe, Driver, Kevin P., Zhang, Shuai, & Militzer, Burkhard. Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations. United States. https://doi.org/10.1063/1.5126624
Soubiran, François, González-Cataldo, Felipe, Driver, Kevin P., Zhang, Shuai, and Militzer, Burkhard. Mon . "Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations". United States. https://doi.org/10.1063/1.5126624. https://www.osti.gov/servlets/purl/1633879.
@article{osti_1633879,
title = {Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations},
author = {Soubiran, François and González-Cataldo, Felipe and Driver, Kevin P. and Zhang, Shuai and Militzer, Burkhard},
abstractNote = {We combine two first-principles computer simulation techniques, path integral Monte Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with densities ranging from 0.35 to 71 g cm-3 and temperatures ranging from 10 000 K to 5 × 108 K. These conditions are relevant for the interiors of giant planets and stars as well as for shock wave compression measurements and inertial confinement fusion experiments. We study the electronic structure of MgO and the ionization mechanisms as a function of density and temperature. We show that the L-shell orbitals of magnesium and oxygen hybridize at high density. This results in a gradual ionization of the L-shell with increasing density and temperature. In this regard, MgO behaves differently from pure oxygen, which is reflected in the shape of the MgO principal shock Hugoniot curve. The curve of oxygen shows two compression maxima, while that of MgO shows only one. We predict a maximum compression ratio of 4.66 to occur for a temperature of 6.73 × 107 K. Lastly, we research how multiple shocks and ramp waves can be used to cover a large range of densities and temperatures.},
doi = {10.1063/1.5126624},
journal = {Journal of Chemical Physics},
number = 21,
volume = 151,
place = {United States},
year = {2019},
month = {12}
}

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Works referenced in this record:

Ab initio calculations of the B1-B2 phase transition in MgO
journal, March 2019


Correlations in hot dense helium
journal, May 2009


Crystallization of the One-Component Plasma at Finite Temperature
journal, June 1996


Laser-shock compression of magnesium oxide in the warm-dense-matter regime
journal, August 2015


Phase transitions in MgSiO3 post-perovskite in super-Earth mantles
journal, November 2017

  • Umemoto, Koichiro; Wentzcovitch, Renata M.; Wu, Shunqing
  • Earth and Planetary Science Letters, Vol. 478
  • DOI: 10.1016/j.epsl.2017.08.032

Characterization of the State of Hydrogen at High Temperature and Density
journal, January 1999

  • Militzer, B.; Magro, W.; Ceperley, D.
  • Contributions to Plasma Physics, Vol. 39, Issue 1-2
  • DOI: 10.1002/ctpp.2150390137

First-principles equation of state and electronic properties of warm dense oxygen
journal, October 2015

  • Driver, K. P.; Soubiran, F.; Zhang, Shuai
  • The Journal of Chemical Physics, Vol. 143, Issue 16
  • DOI: 10.1063/1.4934348

Rocky super-Earth interiors: Structure and internal dynamics of CoRoT-7b and Kepler-10b
journal, May 2012


Path integral Monte Carlo calculation of the momentum distribution of the homogeneous electron gas at finite temperature
journal, January 2019


Phase Transformations and Metallization of Magnesium Oxide at High Pressure and Temperature
journal, November 2012


Importance of finite-temperature exchange correlation for warm dense matter calculations
journal, June 2016


First Principles Calculations of Shock Compressed Fluid Helium
journal, October 2006


Path integral Monte Carlo simulation of the low-density hydrogen plasma
journal, May 2001


Path integral Monte Carlo simulations of warm dense aluminum
journal, June 2018


Shock Compression of a Fifth Period Element: Liquid Xenon to 840 GPa
journal, August 2010


Structural stability of polymeric nitrogen: A first-principles investigation
journal, January 2010

  • Wang, Xiaoli; Tian, Fubo; Wang, Liancheng
  • The Journal of Chemical Physics, Vol. 132, Issue 2
  • DOI: 10.1063/1.3290954

Electrical conductivity and magnetic dynamos in magma oceans of Super-Earths
journal, September 2018


Thermodynamically complete equation of state of MgO from true radiative shock temperature measurements on samples preheated to 1850 K
journal, January 2018


Calculation of a Deuterium Double Shock Hugoniot from Ab Initio Simulations
journal, December 2001


Constant Temperature Molecular Dynamics Methods
journal, January 1991

  • Nosé, Shuichi
  • Progress of Theoretical Physics Supplement, Vol. 103
  • DOI: 10.1143/ptps.103.1

The melting points of MgO up to 4 TPa predicted based on ab initio thermodynamic integration molecular dynamics
journal, February 2018

  • Taniuchi, Takashi; Tsuchiya, Taku
  • Journal of Physics: Condensed Matter, Vol. 30, Issue 11
  • DOI: 10.1088/1361-648x/aaac96

Comparison of path integral Monte Carlo simulations of helium, carbon, nitrogen, oxygen, water, neon, and silicon plasmas
journal, June 2017


Ab Initio Equation of State for Hydrogen-Helium Mixtures with Recalibration of the Giant-Planet Mass-Radius Relation
journal, August 2013


Multiphase equation of state for carbon addressing high pressures and temperatures
journal, June 2014


Composition and fate of short-period super-Earths: The case of CoRoT-7b
journal, June 2010


Path Integral Monte Carlo Calculation of the Deuterium Hugoniot
journal, August 2000


Computation of the high temperature Coulomb density matrix in periodic boundary conditions
journal, July 2016


The role of high-pressure experiments on determining super-Earth properties
journal, May 2009

  • Valencia, Diana; O’Connell, Richard J.; Sasselov, Dimitar D.
  • Astrophysics and Space Science, Vol. 322, Issue 1-4
  • DOI: 10.1007/s10509-009-0034-6

Thermal Properties of the Inhomogeneous Electron Gas
journal, March 1965


First-principles simulations and shock Hugoniot calculations of warm dense neon
journal, January 2015


A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

  • Nosé, Shuichi
  • The Journal of Chemical Physics, Vol. 81, Issue 1
  • DOI: 10.1063/1.447334

Equation of state of fully ionized electron-ion plasmas
journal, October 1998


Decaying shock studies of phase transitions in MgO-SiO 2 systems: Implications for the super-Earths' interiors : Decaying Shock in MgO-SiO
journal, September 2016

  • Bolis, R. M.; Morard, G.; Vinci, T.
  • Geophysical Research Letters, Vol. 43, Issue 18
  • DOI: 10.1002/2016gl070466

Shock compression of stishovite and melting of silica at planetary interior conditions
journal, January 2015


Equation of state of boron nitride combining computation, modeling, and experiment
journal, April 2019


Comparison of Jupiter interior models derived from first-principles simulations
journal, December 2008


First-principles simulations of warm dense lithium fluoride
journal, April 2017


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Dense Plasma Effects on Nuclear Reaction Rates
journal, January 2004


Inhomogeneous Electron Gas
journal, November 1964


Molecular Dissociation in Hot, Dense Hydrogen
journal, February 1996


Phase transition in MgSiO3 perovskite in the earth's lower mantle
journal, August 2004

  • Tsuchiya, Taku; Tsuchiya, Jun; Umemoto, Koichiro
  • Earth and Planetary Science Letters, Vol. 224, Issue 3-4
  • DOI: 10.1016/j.epsl.2004.05.017

Shock Response and Phase Transitions of MgO at Planetary Impact Conditions
journal, November 2015


Path integrals in the theory of condensed helium
journal, April 1995


A new quotidian equation of state (QEOS) for hot dense matter
journal, January 1988

  • More, R. M.; Warren, K. H.; Young, D. A.
  • Physics of Fluids, Vol. 31, Issue 10
  • DOI: 10.1063/1.866963

Rocky Core Solubility in Jupiter and Giant Exoplanets
journal, March 2012


Hugoniot, sound velocity, and shock temperature of MgO to 2300 GPa
journal, July 2019


First-principles equation of state and shock compression predictions of warm dense hydrocarbons
journal, July 2017


Hydrogen–Helium Mixtures at High Pressure
journal, June 2005


All-Electron Path Integral Monte Carlo Simulations of Warm Dense Matter: Application to Water and Carbon Plasmas
journal, March 2012


Self-consistent thermodynamic description of silicate liquids, with application to shock melting of MgO periclase and MgSiO 3 perovskite
journal, July 2009


High-mode Rayleigh-Taylor growth in NIF ignition capsules
journal, June 2010


Simulation of quantum many-body systems by path-integral methods
journal, September 1984


Projector augmented-wave method
journal, December 1994


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

Thermodynamic properties of MgSiO 3 at super-Earth mantle conditions
journal, June 2018


Theoretical and experimental investigation of the equation of state of boron plasmas
journal, August 2018


Equation of State of the Hydrogen Plasma by Path Integral Monte Carlo Simulation
journal, October 1994


Equilibrium contact probabilities in dense plasmas
journal, April 2005


An Optimized Method for Treating Long-Range Potentials
journal, March 1995

  • Natoli, Vincent; Ceperley, David M.
  • Journal of Computational Physics, Vol. 117, Issue 1
  • DOI: 10.1006/jcph.1995.1054

Molecular dynamics of NaCl (B1 and B2) and MgO (B1) melting; two-phase simulation
journal, April 1996

  • Belonoshko, Anatoly B.; Dubrovinsky, Leonid S.
  • American Mineralogist, Vol. 81, Issue 3-4
  • DOI: 10.2138/am-1996-3-404

Ab initio simulations of MgO under extreme conditions
journal, April 2014


Mass‐Radius Relationships for Solid Exoplanets
journal, November 2007

  • Seager, S.; Kuchner, M.; Hier‐Majumder, C. A.
  • The Astrophysical Journal, Vol. 669, Issue 2
  • DOI: 10.1086/521346

A New Equation of State for Dense Hydrogen–Helium Mixtures
journal, February 2019


Development of Path Integral Monte Carlo Simulations with Localized Nodal Surfaces for Second-Row Elements
journal, October 2015


Equation of state and shock compression of warm dense sodium—A first-principles study
journal, February 2017

  • Zhang, Shuai; Driver, Kevin P.; Soubiran, François
  • The Journal of Chemical Physics, Vol. 146, Issue 7
  • DOI: 10.1063/1.4976559

First-principles prediction of the softening of the silicon shock Hugoniot curve
journal, September 2016


Dissociation of Liquid Silica at High Pressures and Temperatures
journal, July 2006


Path-integral calculations of normal liquid He 3
journal, July 1992


Two-stage dissociation in MgSiO3 post-perovskite
journal, November 2011

  • Umemoto, Koichiro; Wentzcovitch, Renata M.
  • Earth and Planetary Science Letters, Vol. 311, Issue 3-4
  • DOI: 10.1016/j.epsl.2011.09.032

First-principles equation of state calculations of warm dense nitrogen
journal, February 2016


Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas
journal, March 2018

  • Zhang, Shuai; Militzer, Burkhard; Benedict, Lorin X.
  • The Journal of Chemical Physics, Vol. 148, Issue 10
  • DOI: 10.1063/1.5001208

Fermion nodes
journal, June 1991

  • Ceperley, D. M.
  • Journal of Statistical Physics, Vol. 63, Issue 5-6
  • DOI: 10.1007/bf01030009

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


Inhomogeneous Electron Gas
journal, March 1973


    Works referencing / citing this record:

    Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense MgSiO 3
    journal, January 2020

    • González-Cataldo, Felipe; Soubiran, François; Peterson, Henry
    • Physical Review B, Vol. 101, Issue 2
    • DOI: 10.1103/physrevb.101.024107