Ab initio lattice thermal conductivity of MgSiO3 across the perovskite-postperovskite phase transition

Zhang, Zhen; Wentzcovitch, Renata M.

doi:10.1103/physrevb.103.144103

Title: Ab initio lattice thermal conductivity of Mg Si O 3 across the perovskite-postperovskite phase transition

Abstract

Lattice thermal conductivity (κ_lat) of MgSiO₃ postperovskite (MgPPv) under the Earth's lower mantle high pressure-temperature conditions is studied using the phonon quasiparticle approach by combing ab initio molecular dynamics and lattice dynamics simulations. Phonon lifetimes are extracted from the phonon quasiparticle calculations, and the phonon group velocities are computed from the anharmonic phonon dispersions, which, in principle, capture full anharmonicity. Here, it is found that throughout the lowermost mantle, including the D” region, κ_lat of MgPPv is ~25% larger than that of MgSiO₃ perovskite (MgPv), mainly due to MgPPv's higher phonon velocities. Such a difference in phonon velocities between the two phases originates in the MgPPv's relatively smaller primitive cell. Systematic results of temperature and pressure dependences of both MgPPv's and MgPv's κ_lat are demonstrated.

Authors:

Zhang, Zhen ^[1];

^[2]

Columbia Univ., New York, NY (United States)
Columbia Univ., New York, NY (United States); Columbia Univ., Palisades, NY (United States)

Publication Date:: Mon Apr 12 00:00:00 EDT 2021

Research Org.:: Columbia Univ., New York, NY (United States)

Sponsoring Org.:: USDOE Office of Science (SC); National Science Foundation (NSF)

OSTI Identifier:: 1853390

Grant/Contract Number:: SC0019759; EAR-1918126; ACI-1548562; ACI-1134872

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review. B

Additional Journal Information:: Journal Volume: 103; Journal Issue: 14; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Materials Science; Physics; Anharmonic lattice dynamics; Lattice thermal conductivity; Phonons; Structural phase transition; Ab initio calculations; Molecular dynamics

Citation Formats


                    Zhang, Zhen, and Wentzcovitch, Renata M. Ab initio lattice thermal conductivity of MgSiO3 across the perovskite-postperovskite phase transition.  United States: N. p., 2021. 
Web.  doi:10.1103/physrevb.103.144103.

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                    Zhang, Zhen, & Wentzcovitch, Renata M. Ab initio lattice thermal conductivity of MgSiO3 across the perovskite-postperovskite phase transition.  United States.  https://doi.org/10.1103/physrevb.103.144103

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                    Zhang, Zhen, and Wentzcovitch, Renata M. Mon .  
"Ab initio lattice thermal conductivity of MgSiO3 across the perovskite-postperovskite phase transition".  United States.  https://doi.org/10.1103/physrevb.103.144103.  https://www.osti.gov/servlets/purl/1853390.

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@article{osti_1853390,

  title        = {Ab initio lattice thermal conductivity of MgSiO3 across the perovskite-postperovskite phase transition},

  author       = {Zhang, Zhen and Wentzcovitch, Renata M.},

  abstractNote = {Lattice thermal conductivity (κlat) of MgSiO3 postperovskite (MgPPv) under the Earth's lower mantle high pressure-temperature conditions is studied using the phonon quasiparticle approach by combing ab initio molecular dynamics and lattice dynamics simulations. Phonon lifetimes are extracted from the phonon quasiparticle calculations, and the phonon group velocities are computed from the anharmonic phonon dispersions, which, in principle, capture full anharmonicity. Here, it is found that throughout the lowermost mantle, including the D” region, κlat of MgPPv is ~25% larger than that of MgSiO3 perovskite (MgPv), mainly due to MgPPv's higher phonon velocities. Such a difference in phonon velocities between the two phases originates in the MgPPv's relatively smaller primitive cell. Systematic results of temperature and pressure dependences of both MgPPv's and MgPv's κlat are demonstrated.},

  doi          = {10.1103/physrevb.103.144103},

  journal      = {Physical Review. B},

  number       = 14,

  volume       = 103,

  place        = {United States},

  year         = {Mon Apr 12 00:00:00 EDT 2021},

  month        = {Mon Apr 12 00:00:00 EDT 2021}

}

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Title: Ab initio lattice thermal conductivity of Mg Si O 3 across the perovskite-postperovskite phase transition

Abstract

Citation Formats

Unified first-principles theory of thermal properties of insulators journal, August 2018

Temperature-dependent effective third-order interatomic force constants from first principles journal, October 2013

Unified theory of thermal transport in crystals and glasses journal, May 2019

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

Thermal conductivity from phonon quasiparticles with subminimal mean free path in the MgSiO 3 perovskite journal, September 2017

Stability of ferrous-iron-rich bridgmanite under reducing midmantle conditions journal, June 2017

Lattice thermal conductivity of MgO at conditions of Earth's interior journal, February 2010

Projector augmented-wave method journal, December 1994

Lattice thermal conductivity of MgSiO3 perovskite and post-perovskite at the core–mantle boundary journal, October 2012

Phonons and related crystal properties from density-functional perturbation theory journal, July 2001

Lattice Thermal Conductivity of MgSiO3 Perovskite from First Principles journal, July 2017

Vibrational and thermodynamic properties of MgSiO 3 postperovskite : THERMODYNAMIC PROPERTIES OF POSTPEROVSKITE journal, February 2005

Anomalous pressure dependence of thermal conductivities of large mass ratio compounds journal, March 2015

Spin and valence dependence of iron partitioning in Earth’s deep mantle journal, September 2016

Thermal diffusivities of MgSiO3 and Al-bearing MgSiO3 perovskites journal, January 2014

Core–mantle boundary heat flow journal, January 2008

Ab initio lattice dynamics of MgSiO 3 perovskite at high pressure journal, December 2000

Phonon Quasiparticles and Anharmonic Free Energy in Complex Systems journal, February 2014

Post-Perovskite Phase Transition in MgSiO3 journal, May 2004

Electrons and Phonons book, January 2001

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

Role of Low-Energy Phonons in Thermal Conduction journal, August 1954

Effect of mass disorder on the lattice thermal conductivity of MgO periclase under pressure journal, August 2013

Thermoelastic Properties of M g S i O 3 -Perovskite: Insights on the Nature of the Earth’s Lower Mantle journal, January 2004

Mantle Values of Thermal Conductivity and the Geotherm from Phonon Lifetimes journal, March 1999

First-principles calculations of the lattice thermal conductivity of the lower mantle journal, October 2015

Premelting hcp to bcc Transition in Beryllium journal, April 2017

Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Tl 3 VSe 4 journal, February 2020

Thermal conductivity of MgO, MgSiO3 perovskite and post-perovskite in the Earth's deep mantle journal, November 2012

Canonical dynamics: Equilibrium phase-space distributions journal, March 1985

Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D″ layer journal, July 2004

phq: A Fortran code to compute phonon quasiparticle properties and dispersions journal, October 2019

Lattice thermal conductivity of lower mantle minerals and heat flux from Earth's core journal, October 2011

Measurements of lattice thermal conductivity of MgO to core-mantle boundary pressures: Imada et al.: Thermal conductivity of MgO journal, July 2014

Variation of thermal conductivity and heat flux at the Earth's core mantle boundary journal, March 2014

The thermal conductivity of Earth's lower mantle: Thermal Conductivity of Earth's Mantle journal, April 2014

Lattice Thermal Conductivity of MgSiO 3 Postperovskite Under the Lowermost Mantle Conditions From Ab Initio Anharmonic Lattice Dynamics journal, November 2019

Thermal conductivity of Fe-bearing post-perovskite in the Earth's lowermost mantle journal, October 2020

Dynamic stabilization of cubic Ca Si O 3 perovskite at high temperatures and pressures from ab initio molecular dynamics journal, March 2014

Phonon quasiparticles and anharmonic perturbation theory tested by molecular dynamics on a model system journal, December 2010

Solidus of Earth's Deep Mantle journal, July 1998

Lattice thermal conductivity: Computations and theory of the high-temperature breakdown of the phonon-gas model journal, December 2010

Unified first-principles theory of thermal properties of insulators
journal, August 2018

Temperature-dependent effective third-order interatomic force constants from first principles
journal, October 2013

Unified theory of thermal transport in crystals and glasses
journal, May 2019

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

Thermal conductivity from phonon quasiparticles with subminimal mean free path in the ${MgSiO}_{3}$ perovskite
journal, September 2017

Stability of ferrous-iron-rich bridgmanite under reducing midmantle conditions
journal, June 2017

Lattice thermal conductivity of MgO at conditions of Earth's interior
journal, February 2010

Projector augmented-wave method
journal, December 1994

Lattice thermal conductivity of MgSiO3 perovskite and post-perovskite at the core–mantle boundary
journal, October 2012

Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

Lattice Thermal Conductivity of MgSiO3 Perovskite from First Principles
journal, July 2017

Vibrational and thermodynamic properties of MgSiO ₃ postperovskite : THERMODYNAMIC PROPERTIES OF POSTPEROVSKITE
journal, February 2005

Anomalous pressure dependence of thermal conductivities of large mass ratio compounds
journal, March 2015

Spin and valence dependence of iron partitioning in Earth’s deep mantle
journal, September 2016

Thermal diffusivities of MgSiO3 and Al-bearing MgSiO3 perovskites
journal, January 2014

Core–mantle boundary heat flow
journal, January 2008

Ab initio lattice dynamics of ${MgSiO}_{3}$ perovskite at high pressure
journal, December 2000

Phonon Quasiparticles and Anharmonic Free Energy in Complex Systems
journal, February 2014

Post-Perovskite Phase Transition in MgSiO3
journal, May 2004

Electrons and Phonons
book, January 2001

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

Role of Low-Energy Phonons in Thermal Conduction
journal, August 1954

Effect of mass disorder on the lattice thermal conductivity of MgO periclase under pressure
journal, August 2013

Thermoelastic Properties of ${M g S i O}_{3}$ -Perovskite: Insights on the Nature of the Earth’s Lower Mantle
journal, January 2004

Mantle Values of Thermal Conductivity and the Geotherm from Phonon Lifetimes
journal, March 1999

First-principles calculations of the lattice thermal conductivity of the lower mantle
journal, October 2015

Premelting hcp to bcc Transition in Beryllium
journal, April 2017

Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline ${Tl}_{3} {VSe}_{4}$
journal, February 2020

Thermal conductivity of MgO, MgSiO3 perovskite and post-perovskite in the Earth's deep mantle
journal, November 2012

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985

Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D″ layer
journal, July 2004

phq: A Fortran code to compute phonon quasiparticle properties and dispersions
journal, October 2019

Lattice thermal conductivity of lower mantle minerals and heat flux from Earth's core
journal, October 2011

Measurements of lattice thermal conductivity of MgO to core-mantle boundary pressures: Imada et al.: Thermal conductivity of MgO
journal, July 2014

Variation of thermal conductivity and heat flux at the Earth's core mantle boundary
journal, March 2014

The thermal conductivity of Earth's lower mantle: Thermal Conductivity of Earth's Mantle
journal, April 2014

Lattice Thermal Conductivity of MgSiO ₃ Postperovskite Under the Lowermost Mantle Conditions From Ab Initio Anharmonic Lattice Dynamics
journal, November 2019

Thermal conductivity of Fe-bearing post-perovskite in the Earth's lowermost mantle
journal, October 2020

Dynamic stabilization of cubic $Ca Si O_{3}$ perovskite at high temperatures and pressures from ab initio molecular dynamics
journal, March 2014

Phonon quasiparticles and anharmonic perturbation theory tested by molecular dynamics on a model system
journal, December 2010

Solidus of Earth's Deep Mantle
journal, July 1998

Lattice thermal conductivity: Computations and theory of the high-temperature breakdown of the phonon-gas model
journal, December 2010