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Volume 35 Issue 3
Jun 2021
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Chinese Journal of High Pressure Physics  > 2021  >  35(3): 032201.
WU Xiao, MA Yangyang, YANG Shu, HE Kaihua, JI Guangfu. First Principles Study of Lattice Thermal Conductivity and Sound Velocity Characteristics of FeO2 and FeO2He[J]. Chinese Journal of High Pressure Physics, 2021, 35(3): 032201. doi: 10.11858/gywlxb.20200659
Citation: WU Xiao, MA Yangyang, YANG Shu, HE Kaihua, JI Guangfu. First Principles Study of Lattice Thermal Conductivity and Sound Velocity Characteristics of FeO2 and FeO2He[J]. Chinese Journal of High Pressure Physics, 2021, 35(3): 032201. doi: 10.11858/gywlxb.20200659
shu

First Principles Study of Lattice Thermal Conductivity and Sound Velocity Characteristics of FeO2 and FeO2He

doi: 10.11858/gywlxb.20200659
  • 1.

    Faculty of Maths and Physics, China University of Geosciences, Wuhan 430074, Hubei, China

  • 2.

    National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, CAEP, Mianyang 621999, Sichuan, China

  • Received Date: 21 Dec 2020
  • Rev Recd Date: 20 Jan 2021
    Abstract
  • Recent experimental studies at high temperature and high pressure reported a new iron oxide, FeO2, which is stable from 74 GPa to the core-mantle boundary (CMB) pressure. Theoretical investigation also indicated that FeO2 can react with He at high temperature and high pressure to form FeO2He, which can explain the enigmatic He reservoir in the Earth. In this work, the lattice thermal conductivities and wave velocities of two minerals have been studied using first principles combined with lattice dynamics method. The calculations show that the lattice thermal conductivity of FeO2He is larger than that of FeO2, meanwhile, and the pressure dependence of lattice thermal conductivity of FeO2He is stronger than that of FeO2. The temperature dependence of lattice thermal conductivity of both minerals is close to T −1 relation, which is similar with those of traditional semiconductor. The group velocities have limited effect on the difference in lattice thermal conductivity between two minerals, and which is determined by the giant discrepancy in the anharmonic scattering rates. The compressive velocity and shear velocity of FeO2He are larger than those of FeO2. Their velocities are smaller than the values of perovskite and post-perovskite at the same condition, which implies that FeO2 and FeO2He are of the character of ultra-low sound velocity in D" layer.

     

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