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

Zhang, Zhen; Wentzcovitch, Renata M.

doi:10.1103/physrevb.103.144103

Ab initio lattice thermal conductivity of MgSi O3 across the perovskite-postperovskite phase transition

Journal Article · Mon Apr 12 00:00:00 EDT 2021 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.103.144103· OSTI ID:1853390

Zhang, Zhen ^[1]; ^[2]

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

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.

View Accepted Manuscript (DOE)

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

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

Grant/Contract Number:: SC0019759

OSTI ID:: 1853390

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 14 Vol. 103; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Ab initio lattice thermal conductivity of MgSi O3 across the perovskite-postperovskite phase transition

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