Lattice Thermal Conductivity of MgSiO3 Perovskite from First Principles

Abstract We investigate lattice thermal conductivity κ of MgSiO3 perovskite (pv) by ab initio lattice dynamics calculations combined with exact solution of linearized phonon Boltzmann equation. At room temperature, κ of pristine MgSiO3 pv is found to be 10.7 W/(m · K) at 0 GPa. It increases linearly...

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Autores principales:	Nahid Ghaderi, Dong-Bo Zhang, Huai Zhang, Jiawei Xian, Renata M. Wentzcovitch, Tao Sun
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/efb7dd5a4e18488b8423d4279caabb21
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spelling	oai:doaj.org-article:efb7dd5a4e18488b8423d4279caabb212021-12-02T11:41:22ZLattice Thermal Conductivity of MgSiO3 Perovskite from First Principles10.1038/s41598-017-05523-62045-2322https://doaj.org/article/efb7dd5a4e18488b8423d4279caabb212017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-05523-6https://doaj.org/toc/2045-2322Abstract We investigate lattice thermal conductivity κ of MgSiO3 perovskite (pv) by ab initio lattice dynamics calculations combined with exact solution of linearized phonon Boltzmann equation. At room temperature, κ of pristine MgSiO3 pv is found to be 10.7 W/(m · K) at 0 GPa. It increases linearly with pressure and reaches 59.2 W/(m · K) at 100 GPa. These values are close to multi-anvil press measurements whereas about twice as large as those from diamond anvil cell experiments. The increase of k with pressure is attributed to the squeeze of weighted phase-spaces phonons get emitted or absorbed. Moreover, we find κ exhibits noticeable anisotropy, with κ zz being the largest component and $$({{\boldsymbol{\kappa }}}_{{\rm{\max }}}-{{\boldsymbol{\kappa }}}_{{\rm{\min }}})/\bar{{\boldsymbol{\kappa }}}$$ ( κ max − κ min ) / κ ¯ being about 25%. Such extent of anisotropy is comparable to those of upper mantle minerals such as olivine and enstatite. By analyzing phonon mean free paths and lifetimes, we further show that the weak temperature dependence of κ observed in experiments should not be caused by phonons reaching ‘minimum’ mean free paths. These results clarify the microscopic mechanism of thermal transport in MgSiO3 pv, and provide reference data for understanding heat conduction in the Earth’s deep interior.Nahid GhaderiDong-Bo ZhangHuai ZhangJiawei XianRenata M. WentzcovitchTao SunNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-9 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Nahid Ghaderi Dong-Bo Zhang Huai Zhang Jiawei Xian Renata M. Wentzcovitch Tao Sun Lattice Thermal Conductivity of MgSiO3 Perovskite from First Principles
description	Abstract We investigate lattice thermal conductivity κ of MgSiO3 perovskite (pv) by ab initio lattice dynamics calculations combined with exact solution of linearized phonon Boltzmann equation. At room temperature, κ of pristine MgSiO3 pv is found to be 10.7 W/(m · K) at 0 GPa. It increases linearly with pressure and reaches 59.2 W/(m · K) at 100 GPa. These values are close to multi-anvil press measurements whereas about twice as large as those from diamond anvil cell experiments. The increase of k with pressure is attributed to the squeeze of weighted phase-spaces phonons get emitted or absorbed. Moreover, we find κ exhibits noticeable anisotropy, with κ zz being the largest component and $$({{\boldsymbol{\kappa }}}_{{\rm{\max }}}-{{\boldsymbol{\kappa }}}_{{\rm{\min }}})/\bar{{\boldsymbol{\kappa }}}$$ ( κ max − κ min ) / κ ¯ being about 25%. Such extent of anisotropy is comparable to those of upper mantle minerals such as olivine and enstatite. By analyzing phonon mean free paths and lifetimes, we further show that the weak temperature dependence of κ observed in experiments should not be caused by phonons reaching ‘minimum’ mean free paths. These results clarify the microscopic mechanism of thermal transport in MgSiO3 pv, and provide reference data for understanding heat conduction in the Earth’s deep interior.
format	article
author	Nahid Ghaderi Dong-Bo Zhang Huai Zhang Jiawei Xian Renata M. Wentzcovitch Tao Sun
author_facet	Nahid Ghaderi Dong-Bo Zhang Huai Zhang Jiawei Xian Renata M. Wentzcovitch Tao Sun
author_sort	Nahid Ghaderi
title	Lattice Thermal Conductivity of MgSiO3 Perovskite from First Principles
title_short	Lattice Thermal Conductivity of MgSiO3 Perovskite from First Principles
title_full	Lattice Thermal Conductivity of MgSiO3 Perovskite from First Principles
title_fullStr	Lattice Thermal Conductivity of MgSiO3 Perovskite from First Principles
title_full_unstemmed	Lattice Thermal Conductivity of MgSiO3 Perovskite from First Principles
title_sort	lattice thermal conductivity of mgsio3 perovskite from first principles
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/efb7dd5a4e18488b8423d4279caabb21
work_keys_str_mv	AT nahidghaderi latticethermalconductivityofmgsio3perovskitefromfirstprinciples AT dongbozhang latticethermalconductivityofmgsio3perovskitefromfirstprinciples AT huaizhang latticethermalconductivityofmgsio3perovskitefromfirstprinciples AT jiaweixian latticethermalconductivityofmgsio3perovskitefromfirstprinciples AT renatamwentzcovitch latticethermalconductivityofmgsio3perovskitefromfirstprinciples AT taosun latticethermalconductivityofmgsio3perovskitefromfirstprinciples
_version_	1718395436161564672

Lattice Thermal Conductivity of MgSiO3 Perovskite from First Principles

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