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Lattice Thermal Conductivity of MgSiO(3) Perovskite from First Principles

We investigate lattice thermal conductivity κ of MgSiO(3) perovskite (pv) by ab initio lattice dynamics calculations combined with exact solution of linearized phonon Boltzmann equation. At room temperature, κ of pristine MgSiO(3) pv is found to be 10.7 W/(m · K) at 0 GPa. It increases linearly with...

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Autores principales: Ghaderi, Nahid, Zhang, Dong-Bo, Zhang, Huai, Xian, Jiawei, Wentzcovitch, Renata M., Sun, Tao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5511206/
https://www.ncbi.nlm.nih.gov/pubmed/28710371
http://dx.doi.org/10.1038/s41598-017-05523-6
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author Ghaderi, Nahid
Zhang, Dong-Bo
Zhang, Huai
Xian, Jiawei
Wentzcovitch, Renata M.
Sun, Tao
author_facet Ghaderi, Nahid
Zhang, Dong-Bo
Zhang, Huai
Xian, Jiawei
Wentzcovitch, Renata M.
Sun, Tao
author_sort Ghaderi, Nahid
collection PubMed
description We investigate lattice thermal conductivity κ of MgSiO(3) perovskite (pv) by ab initio lattice dynamics calculations combined with exact solution of linearized phonon Boltzmann equation. At room temperature, κ of pristine MgSiO(3) 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 [Formula: see text] 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 MgSiO(3) pv, and provide reference data for understanding heat conduction in the Earth’s deep interior.
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spelling pubmed-55112062017-07-17 Lattice Thermal Conductivity of MgSiO(3) Perovskite from First Principles Ghaderi, Nahid Zhang, Dong-Bo Zhang, Huai Xian, Jiawei Wentzcovitch, Renata M. Sun, Tao Sci Rep Article We investigate lattice thermal conductivity κ of MgSiO(3) perovskite (pv) by ab initio lattice dynamics calculations combined with exact solution of linearized phonon Boltzmann equation. At room temperature, κ of pristine MgSiO(3) 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 [Formula: see text] 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 MgSiO(3) pv, and provide reference data for understanding heat conduction in the Earth’s deep interior. Nature Publishing Group UK 2017-07-14 /pmc/articles/PMC5511206/ /pubmed/28710371 http://dx.doi.org/10.1038/s41598-017-05523-6 Text en © The Author(s) 2017 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Ghaderi, Nahid
Zhang, Dong-Bo
Zhang, Huai
Xian, Jiawei
Wentzcovitch, Renata M.
Sun, Tao
Lattice Thermal Conductivity of MgSiO(3) Perovskite from First Principles
title Lattice Thermal Conductivity of MgSiO(3) Perovskite from First Principles
title_full Lattice Thermal Conductivity of MgSiO(3) Perovskite from First Principles
title_fullStr Lattice Thermal Conductivity of MgSiO(3) Perovskite from First Principles
title_full_unstemmed Lattice Thermal Conductivity of MgSiO(3) Perovskite from First Principles
title_short Lattice Thermal Conductivity of MgSiO(3) Perovskite from First Principles
title_sort lattice thermal conductivity of mgsio(3) perovskite from first principles
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5511206/
https://www.ncbi.nlm.nih.gov/pubmed/28710371
http://dx.doi.org/10.1038/s41598-017-05523-6
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