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Volume 33 Issue 6
Nov 2019
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Chinese Journal of High Pressure Physics  > 2019  >  33(6): 060101.
LI Peiyun, HUANG Haijun, LI Yanli. First-Principles Calculations of the Equation of State and Sound Velocity of Fe-3.24%Si: Implications for the Composition of Earth’s Inner Core[J]. Chinese Journal of High Pressure Physics, 2019, 33(6): 060101. doi: 10.11858/gywlxb.20190781
Citation: LI Peiyun, HUANG Haijun, LI Yanli. First-Principles Calculations of the Equation of State and Sound Velocity of Fe-3.24%Si: Implications for the Composition of Earth’s Inner Core[J]. Chinese Journal of High Pressure Physics, 2019, 33(6): 060101. doi: 10.11858/gywlxb.20190781
shu

First-Principles Calculations of the Equation of State and Sound Velocity of Fe-3.24%Si: Implications for the Composition of Earth’s Inner Core

doi: 10.11858/gywlxb.20190781

  • School of Science, Wuhan University of Technology, Wuhan 430070, China

  • Received Date: 22 May 2019
  • Rev Recd Date: 26 Jun 2019
  • Publish Date: 25 Sep 2019
    Abstract
  • Silicon (Si) is considered as one major light element in Earth’s inner core, but its content is still controversy. In order to constrain its content in the inner core, using first-principles calculation method, we constructed four different supercells of Fe-3.24%Si and investigated the effects of cell size and spin on geometry optimization. It is found that the spin doesn’t affect the equation of state of Fe-3.24%Si above 100 GPa, and below 100 GPa, the calculated results with the spin are closer to the experimental data. Based on the equation of state, the sound velocity at 0 K and the corresponding thermodynamic parameters, the density and sound velocity of Fe-3.24%Si are obtained under the conditions of the inner core. The density of Fe-3.24%Si is lower than that of pure iron and slightly higher than that of the inner core. The sound velocities of longitudinal wave and shear wave for Fe-3.24%Si are very close to that of pure iron, but both are significantly higher than that of the inner core. Therefore, we could exclude the possibility that Earth’s inner core contains a large amount of Si.

     

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