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Thermal conductivity from phonon quasiparticles with subminimal mean free path in the MgSiO3 perovskite

Dong-Bo Zhang, Philip B. Allen, Tao Sun, and Renata M. Wentzcovitch
Phys. Rev. B 96, 100302(R) – Published 11 September 2017
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Abstract

Understanding the lattice thermal conductivity at high temperatures is important for many applications. We characterize phonon quasiparticles numerically through a hybrid approach that combines first-principles molecular dynamics and lattice dynamics. We find no lower-bound limits on phonon mean free paths in the MgSiO3 perovskite. This contradicts the widely used minimal mean free path idea. The clear identification of phonon quasiparticles validates the use of a phonon gas model when the phonon mean free paths are shorter than the lattice constants of solids. Using the phonon quasiparticle properties, we have calculated the lattice thermal conductivity of the MgSiO3 perovskite. The results are reasonable compared to recent experimental measurements.

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  • Received 4 February 2017
  • Revised 20 June 2017

DOI:https://doi.org/10.1103/PhysRevB.96.100302

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Dong-Bo Zhang1, Philip B. Allen2, Tao Sun3, and Renata M. Wentzcovitch4,5,*

  • 1Beijing Computational Science Research Center, Beijing 100094, China
  • 2Physics and Astronomy Department, SUNY Stony Brook University, New York 11794-3800, USA
  • 3Key Laboratory of Computational Geodynamics, University of Chinese Academy of Sciences, Beijing 100049, China
  • 4Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York 10027, USA
  • 5Department of Earth and Environmental Sciences and Lamont-Doherty Earth Observatory, Columbia University, Palisades, New York 10964, USA

  • *Corresponding author: rmw2150@columbia.edu

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Issue

Vol. 96, Iss. 10 — 1 September 2017

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