Equations of state and stability of MgSiO3 perovskite and post-perovskite phases from quantum Monte Carlo simulations
Abstract
In this study, we have performed quantum Monte Carlo (QMC) simulations and density functional theory calculations to study the equations of state of MgSiO3 perovskite (Pv, bridgmanite) and post-perovskite (PPv) up to the pressure and temperature conditions of the base of Earth's lower mantle. The ground-state energies were derived using QMC simulations and the temperature-dependent Helmholtz free energies were calculated within the quasiharmonic approximation and density functional perturbation theory. The equations of state for both phases of MgSiO3 agree well with experiments, and better than those from generalized gradient approximation calculations. The Pv-PPv phase boundary calculated from our QMC equations of state is also consistent with experiments, and better than previous local density approximation calculations. Lastly, we discuss the implications for double crossing of the Pv-PPv boundary in the Earth.
- Authors:
-
- Carnegie Inst. of Washington, Washington, DC (United States)
- Carnegie Inst. of Washington, Washington, DC (United States) ; Univ. College London, London (United Kingdom)
- Univ. of California, Berkeley, CA (United States); University of Leeds, Leeds (United Kingdom)
- Univ. of California, Berkeley, CA (United States)
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1265284
- Alternate Identifier(s):
- OSTI ID: 1180773
- Grant/Contract Number:
- AC05-00OR22725; SC0010517; AC04-94AL85000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 90; Journal Issue: 18; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 58 GEOSCIENCES
Citation Formats
Lin, Yangzheng, Cohen, Ronald E., Stackhouse, Stephen, Driver, Kevin P., Militzer, Burkhard, Shulenburger, Luke, and Kim, Jeongnim. Equations of state and stability of MgSiO3 perovskite and post-perovskite phases from quantum Monte Carlo simulations. United States: N. p., 2014.
Web. doi:10.1103/PhysRevB.90.184103.
Lin, Yangzheng, Cohen, Ronald E., Stackhouse, Stephen, Driver, Kevin P., Militzer, Burkhard, Shulenburger, Luke, & Kim, Jeongnim. Equations of state and stability of MgSiO3 perovskite and post-perovskite phases from quantum Monte Carlo simulations. United States. https://doi.org/10.1103/PhysRevB.90.184103
Lin, Yangzheng, Cohen, Ronald E., Stackhouse, Stephen, Driver, Kevin P., Militzer, Burkhard, Shulenburger, Luke, and Kim, Jeongnim. Mon .
"Equations of state and stability of MgSiO3 perovskite and post-perovskite phases from quantum Monte Carlo simulations". United States. https://doi.org/10.1103/PhysRevB.90.184103. https://www.osti.gov/servlets/purl/1265284.
@article{osti_1265284,
title = {Equations of state and stability of MgSiO3 perovskite and post-perovskite phases from quantum Monte Carlo simulations},
author = {Lin, Yangzheng and Cohen, Ronald E. and Stackhouse, Stephen and Driver, Kevin P. and Militzer, Burkhard and Shulenburger, Luke and Kim, Jeongnim},
abstractNote = {In this study, we have performed quantum Monte Carlo (QMC) simulations and density functional theory calculations to study the equations of state of MgSiO3 perovskite (Pv, bridgmanite) and post-perovskite (PPv) up to the pressure and temperature conditions of the base of Earth's lower mantle. The ground-state energies were derived using QMC simulations and the temperature-dependent Helmholtz free energies were calculated within the quasiharmonic approximation and density functional perturbation theory. The equations of state for both phases of MgSiO3 agree well with experiments, and better than those from generalized gradient approximation calculations. The Pv-PPv phase boundary calculated from our QMC equations of state is also consistent with experiments, and better than previous local density approximation calculations. Lastly, we discuss the implications for double crossing of the Pv-PPv boundary in the Earth.},
doi = {10.1103/PhysRevB.90.184103},
journal = {Physical Review B},
number = 18,
volume = 90,
place = {United States},
year = {Mon Nov 10 00:00:00 EST 2014},
month = {Mon Nov 10 00:00:00 EST 2014}
}
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Works referenced in this record:
First principles thermoelasticity of MgSiO 3 -perovskite: Consequences for the inferred properties of the lower mantle
journal, July 2001
- Karki, Bijaya B.; Wentzcovitch, Renata M.; de Gironcoli, Stefano
- Geophysical Research Letters, Vol. 28, Issue 14
Quantum Monte Carlo Calculations of Structural Properties of FeO Under Pressure
journal, October 2008
- Kolorenč, Jindřich; Mitas, Lubos
- Physical Review Letters, Vol. 101, Issue 18
In situ observations of phase transition between perovskite and CaIrO-type phase in MgSiO and pyrolitic mantle composition
journal, August 2005
- Ono, S.; Oganov, A.
- Earth and Planetary Science Letters, Vol. 236, Issue 3-4
High-pressure physical properties of magnesium silicate post-perovskite from ab initio calculations
journal, August 2012
- Liu, Zi-Jiang; Sun, Xiao-Wei; Zhang, Cai-Rong
- Bulletin of Materials Science, Vol. 35, Issue 4
Thermoelastic properties of post-perovskite phase MgSiO3 determined experimentally at core–mantle boundary P–T conditions
journal, April 2007
- Guignot, N.; Andrault, D.; Morard, G.
- Earth and Planetary Science Letters, Vol. 256, Issue 1-2
Dynamical Theory of Crystal Lattices
journal, October 1955
- Born, Max; Huang, Kun; Lax, M.
- American Journal of Physics, Vol. 23, Issue 7
Accuracy of equation-of-state formulations
journal, February 2000
- Cohen, Ronald E.; Gülseren, Oguz; Hemley, Russell J.
- American Mineralogist, Vol. 85, Issue 2
Thermal expansivity of MgSiO 3 perovskite under high pressures up to 20 GPa
journal, May 1995
- Utsumi, Wataru; Funamori, Nobumasa; Yagi, Takehiko
- Geophysical Research Letters, Vol. 22, Issue 9
Quantum Monte Carlo simulations of solids
journal, January 2001
- Foulkes, W. M. C.; Mitas, L.; Needs, R. J.
- Reviews of Modern Physics, Vol. 73, Issue 1
Analysis of P-V-T data: constraints on the thermoelastic properties of high-pressure minerals
journal, August 1996
- Jackson, Ian; Rigden, Sally M.
- Physics of the Earth and Planetary Interiors, Vol. 96, Issue 2-3
Evidence for a Ubiquitous Seismic Discontinuity at the Base of the Mantle
journal, November 1999
- Sidorin, I.
- Science, Vol. 286, Issue 5443
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Ab initio lattice dynamics of perovskite at high pressure
journal, December 2000
- Karki, B. B.; Wentzcovitch, R. M.; de Gironcoli, S.
- Physical Review B, Vol. 62, Issue 22
Equation of state of MgSiO 3 with the perovskite structure based on experimental measurement
journal, March 1999
- Saxena, Surendra K.; Dubrovinsky, Leonid S.; Tutti, Faramarz
- American Mineralogist, Vol. 84, Issue 3
Post-Perovskite Phase Transition in MgSiO3
journal, May 2004
- Murakami, M.
- Science, Vol. 304, Issue 5672
Equation of state of CaIrO3-type MgSiO3 up to 144 GPa
journal, February 2006
- Ono, S.
- American Mineralogist, Vol. 91, Issue 2-3
Pseudopotentials for correlated electron systems
journal, July 2013
- Trail, J. R.; Needs, R. J.
- The Journal of Chemical Physics, Vol. 139, Issue 1
Quantum Monte Carlo applied to solids
journal, December 2013
- Shulenburger, Luke; Mattsson, Thomas R.
- Physical Review B, Vol. 88, Issue 24
MgSiO3 postperovskite at D'' conditions
journal, January 2006
- Wentzcovitch, R. M.; Tsuchiya, T.; Tsuchiya, J.
- Proceedings of the National Academy of Sciences, Vol. 103, Issue 3
Compressibility of solids
journal, January 1987
- Vinet, P.; Ferrante, J.; Rose, J. H.
- Journal of Geophysical Research, Vol. 92, Issue B9
Effect of pressure on the crystal structure of perovskite-type MgSiO3
journal, May 1987
- Kudoh, Y.; Ito, E.; Takeda, H.
- Physics and Chemistry of Minerals, Vol. 14, Issue 4
Efficacy of the post-perovskite phase as an explanation for lowermost-mantle seismic properties
journal, December 2005
- Wookey, James; Stackhouse, Stephen; Kendall, J-Michael
- Nature, Vol. 438, Issue 7070
Equation of state of the postperovskite phase synthesized from a natural (Mg,Fe)SiO3 orthopyroxene
journal, February 2006
- Shieh, S. R.; Duffy, T. S.; Kubo, A.
- Proceedings of the National Academy of Sciences, Vol. 103, Issue 9
Synthesis and Equation of State of (Mg,Fe) SiO3 Perovskite to Over 100 Gigapascals
journal, February 1987
- Knittle, E.; Jeanloz, R.
- Science, Vol. 235, Issue 4789
Effect of chemistry on the stability and elasticity of the perovskite and post-perovskite phases in the MgSiO 3 -FeSiO 3 -Al 2 O 3 system and implications for the lowermost mantle
journal, January 2005
- Caracas, R.
- Geophysical Research Letters, Vol. 32, Issue 16
ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009
- Gonze, X.; Amadon, B.; Anglade, P. -M.
- Computer Physics Communications, Vol. 180, Issue 12
Thermal equation of state of tantalum
journal, May 2001
- Cohen, Ronald E.; Gülseren, O.
- Physical Review B, Vol. 63, Issue 22
Microscopic anharmonicity and equation of state of MgSiO 3 -perovskite
journal, October 1996
- Gillet, Philippe; Guyot, François; Wang, Yanbin
- Geophysical Research Letters, Vol. 23, Issue 21
Fundamental High-Pressure Calibration from All-Electron Quantum Monte Carlo Calculations
journal, May 2010
- Esler, K. P.; Cohen, R. E.; Militzer, B.
- Physical Review Letters, Vol. 104, Issue 18
Equation of state of MgSiO 3 perovskite and its thermoelastic properties under lower mantle conditions
journal, April 1998
- Hama, Juichiro; Suito, Kaichi
- Journal of Geophysical Research: Solid Earth, Vol. 103, Issue B4
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Structure and crystal chemistry of perovskite-type MgSiO3
journal, January 1978
- Yagi, Takehiko; Mao, Ho-Kwang; Bell, Peter M.
- Physics and Chemistry of Minerals, Vol. 3, Issue 2
Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of
journal, July 2014
- Foyevtsova, Kateryna; Krogel, Jaron T.; Kim, Jeongnim
- Physical Review X, Vol. 4, Issue 3
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
More accurate generalized gradient approximation for solids
journal, June 2006
- Wu, Zhigang; Cohen, R. E.
- Physical Review B, Vol. 73, Issue 23
Experimental Vibrational Zero-Point Energies: Diatomic Molecules
journal, June 2007
- Irikura, Karl K.
- Journal of Physical and Chemical Reference Data, Vol. 36, Issue 2
Thermochemical properties of gas-phase MgOH and MgO determined by Fourier transform mass spectrometry
journal, December 1989
- Operti, Lorenza; Tews, Edward C.; MacMahon, Timothy J.
- Journal of the American Chemical Society, Vol. 111, Issue 26
A Post-Perovskite Lens and D'' Heat Flux Beneath the Central Pacific
journal, November 2006
- Lay, T.; Hernlund, J.; Garnero, E. J.
- Science, Vol. 314, Issue 5803
Heterogeneity of the Lowermost Mantle
journal, May 2000
- Garnero, Edward J.
- Annual Review of Earth and Planetary Sciences, Vol. 28, Issue 1
Vibrational and thermodynamic properties of MgSiO 3 postperovskite : THERMODYNAMIC PROPERTIES OF POSTPEROVSKITE
journal, February 2005
- Tsuchiya, Jun; Tsuchiya, Taku; Wentzcovitch, Renata M.
- Journal of Geophysical Research: Solid Earth, Vol. 110, Issue B2
Iron-Rich Post-Perovskite and the Origin of Ultralow-Velocity Zones
journal, April 2006
- Mao, W. L.
- Science, Vol. 312, Issue 5773
P-V-T equation of state of MgSiO3 perovskite
journal, January 1998
- Fiquet, Guillaume; Andrault, Denis; Dewaele, Agnès
- Physics of the Earth and Planetary Interiors, Vol. 105, Issue 1-2
Generalized Gradient Theory for Silica Phase Transitions
journal, January 1996
- Hamann, D. R.
- Physical Review Letters, Vol. 76, Issue 4
On the interaction of the geotherm with a post-perovskite phase transition in the deep mantle
journal, June 2010
- Hernlund, John W.
- Physics of the Earth and Planetary Interiors, Vol. 180, Issue 3-4
Hybrid algorithms in quantum Monte Carlo
journal, December 2012
- Kim, Jeongnim; Esler, Kenneth P.; McMinis, Jeremy
- Journal of Physics: Conference Series, Vol. 402
A thermodynamic model for MgSiO3-perovskite derived from pressure, temperature and volume dependence of the Raman mode frequencies
journal, January 2000
- Gillet, Philippe; Daniel, Isabelle; Guyot, François
- Physics of the Earth and Planetary Interiors, Vol. 117, Issue 1-4
A doubling of the post-perovskite phase boundary and structure of the Earth's lowermost mantle
journal, April 2005
- Hernlund, John W.; Thomas, Christine; Tackley, Paul J.
- Nature, Vol. 434, Issue 7035
Thermal expansivity of lower mantle phases MgO and MgSiO3 perovskite at high pressure derived from vibrational spectroscopy
journal, November 1996
- Chopelas, A.
- Physics of the Earth and Planetary Interiors, Vol. 98, Issue 1-2
Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO
journal, July 2005
- Alfè, D.; Alfredsson, M.; Brodholt, J.
- Physical Review B, Vol. 72, Issue 1
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Direct shock wave loading of MgSiO3 perovskite to lower mantle conditions and its equation of state
journal, November 2008
- Deng, Liwei; Gong, Zizheng; Fei, Yingwei
- Physics of the Earth and Planetary Interiors, Vol. 170, Issue 3-4
Effect of a magnetic field in photodetachment microscopy
journal, April 2010
- Chaibi, W.; Peláez, R. J.; Blondel, C.
- The European Physical Journal D, Vol. 58, Issue 1
High-pressure experiments and the phase diagram of lower mantle and core materials
journal, May 2000
- Boehler, R.
- Reviews of Geophysics, Vol. 38, Issue 2
Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D″ layer
journal, July 2004
- Oganov, Artem R.; Ono, Shigeaki
- Nature, Vol. 430, Issue 6998
The elasticity of the MgSiO3 post-perovskite phase in the Earth's lowermost mantle
journal, July 2004
- Iitaka, T.; Hirose, K.; Kawamura, K.
- Nature, Vol. 430, Issue 6998
Energy and Variance Optimization of Many-Body Wave Functions
journal, April 2005
- Umrigar, C. J.; Filippi, Claudia
- Physical Review Letters, Vol. 94, Issue 15
P-V-T relations of MgSiO 3 perovskite determined by in situ X-ray diffraction using a large-volume high-pressure apparatus
journal, January 2009
- Katsura, Tomoo; Yokoshi, Sho; Kawabe, Kazuaki
- Geophysical Research Letters, Vol. 36, Issue 1
Ground State of the Electron Gas by a Stochastic Method
journal, August 1980
- Ceperley, D. M.; Alder, B. J.
- Physical Review Letters, Vol. 45, Issue 7, p. 566-569
High-pressure crystal chemistry of MgSiO3 perovskite
journal, June 1990
- Ross, NancyL.; Hazen, RobertM.
- Physics and Chemistry of Minerals, Vol. 17, Issue 3
Simultaneous volume measurements of post-perovskite and perovskite in MgSiO3 and their thermal equations of state
journal, January 2008
- Komabayashi, Tetsuya; Hirose, Kei; Sugimura, Emiko
- Earth and Planetary Science Letters, Vol. 265, Issue 3-4
Thermodynamic properties of (Mg,Fe2+)SiO3 perovskite at the lower-mantle pressures and temperatures: an internally consistent LSDA+ U study
journal, July 2012
- Metsue, Arnaud; Tsuchiya, Taku
- Geophysical Journal International, Vol. 190, Issue 1
Atomic negative ions: structure, dynamics and collisions
journal, May 2004
- Andersen, T.
- Physics Reports, Vol. 394, Issue 4-5
Preliminary reference Earth model
journal, June 1981
- Dziewonski, Adam M.; Anderson, Don L.
- Physics of the Earth and Planetary Interiors, Vol. 25, Issue 4
P-V-T equation of state of (Mg,Fe)SiO3 perovskite: constraints on composition of the lower mantle
journal, April 1994
- Wang, Yanbin; Weidner, Donald J.; Liebermann, Robert C.
- Physics of the Earth and Planetary Interiors, Vol. 83, Issue 1
Thermoelastic properties of MgSiO 3 perovskite determined by in situ X ray observations up to 30 GPa and 2000 K
journal, April 1996
- Funamori, Nobumasa; Yagi, Takehiko; Utsumi, Wataru
- Journal of Geophysical Research: Solid Earth, Vol. 101, Issue B4
Thermoelastic properties and crystal structure of MgSiO 3 perovskite at lower mantle pressure and temperature conditions
journal, January 2000
- Fiquet, G.; Dewaele, A.; Andrault, D.
- Geophysical Research Letters, Vol. 27, Issue 1
Quantum Monte Carlo study of high-pressure cubic TiO 2
journal, June 2012
- Abbasnejad, M.; Shojaee, E.; Mohammadizadeh, M. R.
- Applied Physics Letters, Vol. 100, Issue 26
Geophysically consistent values of the perovskite to post-perovskite transition Clapeyron slope: GEOPHYSICALLY CONSISTENT POST-PEROVSKITE
journal, March 2007
- Hernlund, J. W.; Labrosse, S.
- Geophysical Research Letters, Vol. 34, Issue 5
Stability of orthorhombic MgSiO3 perovskite in the Earth's lower mantle
journal, August 1993
- Stixrude, Lars; Cohen, R. E.
- Nature, Vol. 364, Issue 6438
Ab initio elasticity and thermal equation of state of MgSiO3 perovskite
journal, January 2001
- Oganov, Artem R.; Brodholt, John P.; Price, G. David
- Earth and Planetary Science Letters, Vol. 184, Issue 3-4
Quantum Monte Carlo computations of phase stability, equations of state, and elasticity of high-pressure silica
journal, May 2010
- Driver, K. P.; Cohen, R. E.; Wu, Z.
- Proceedings of the National Academy of Sciences, Vol. 107, Issue 21
Continuum variational and diffusion quantum Monte Carlo calculations
journal, December 2009
- Needs, R. J.; Towler, M. D.; Drummond, N. D.
- Journal of Physics: Condensed Matter, Vol. 22, Issue 2
Multideterminant Wave Functions in Quantum Monte Carlo
journal, June 2012
- Morales, Miguel A.; McMinis, Jeremy; Clark, Bryan K.
- Journal of Chemical Theory and Computation, Vol. 8, Issue 7
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