Dominant effect of anharmonicity on the equation of state and thermal conductivity of MgO under extreme conditions

Choah Kwon, Yi Xia, Fei Zhou, Byungchan Han

Research output: Contribution to journalArticlepeer-review

Abstract

Understanding heat transfer in the earth mantle region is of great scientific interest but highly challenging due to dissimilar conditions from our daily lives. Thermal conductivity of highly pressured and thermally activated materials can be completely different from that at ambient condition. In this study we calculate the equation of state and thermal conductivity of cubic crystalline MgO, a major component of the mantle, in such an environment. It is shown that the material properties are not accurately captured unless rigorous treatment of anharmonicity of phonon vibrational motion is explicitly applied. To predict renormalized phonon dispersion relations, interatomic force constants of high-order expansion are required, especially at elevated temperature. The anharmonicity plays an increasingly substantial role for regulating volume expansion as temperature rises, because the Gibbs free energy of MgO considerably deviates from what was predicted by the quasiharmonic approximation. We find that the lattice thermal conductivity of MgO and the heat transfer of the earth's mantle are reliably estimated only when both the temperature-dependent renormalization of phonon frequencies and four-phonon scattering effects are taken into consideration. We map the characteristics at Geotherm into contour diagrams in which equilibrium volumes and the thermal conductivities are described as functions of temperature and pressure. The thermal conductivity values of MgO in this study are smaller than those in previous theoretical studies due to the additional incorporation of four-phonon scatterings in the calculations. Specifically, deviation between the values in previous studies and in this study becomes larger as thermodynamic variables reach those near the core-mantle boundary. For instance, thermal conductivities of 52.15 and 23.67 Wm-1K-1 are estimated at ambient and extreme conditions (T=4000K and P=135GPa), respectively.

Original languageEnglish
Article number184309
JournalPhysical Review B
Volume102
Issue number18
DOIs
Publication statusPublished - 2020 Nov 30

Bibliographical note

Funding Information:
This work was supported by the nuclear R&D Program of a National Research Foundation of Korea (NRF) through a grant funded by the Ministry of Science and ICT (NRF-2016M2B2B1945254). The NRF grant funded by the Korean government (MSIT, No. 2017M2A8A5014754) also supported this research. The development of the CSLD code was originally supported by the Critical Materials Institute, an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office. The work by F.Z. was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344.

Publisher Copyright:
© 2020 American Physical Society.

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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