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<p>The structural, electronic, elastic, and transport properties of pure, doped, and co-doped hcp-Fe have been systematically investigated under Earth’s inner core conditions using first-principles DFT calculations. Structural relaxations of the hcp-Fe-Si-O ternary compounds exhibit the expected pressure-induced volume contraction, while the negative formation energies at 360&#xa0;GPa confirm their thermodynamic stability and support the possible incorporation of both silicon and oxygen into the Earth’s inner core. The calculated elastic constants agree with previous theoretical studies and satisfy mechanical stability criteria, indicating that these materials remain elastically robust under extreme pressure. Notably, the Fe<sub>0.75</sub>Si<sub>0.0625</sub>O<sub>0.1875</sub> composition yields a density closely matching that of the Preliminary Reference Earth Model (PREM), making it a strong candidate for representing the inner core. The electrical resistivity of Fe<sub>0.95−<i>x</i></sub>Si<sub>0.05</sub>O<sub><i>x</i></sub> (<i>x</i> = 0%, 5%, 15%, 25%, 40%) ranges from 50 <i>μ</i>Ω&#xa0;cm to 130&#xa0;<i>μ</i>Ω&#xa0;cm, and the corresponding thermal conductivity spans from 35 W&#xa0;m<sup>−1</sup>&#xa0;K<sup>−1</sup> to 100&#xa0;W&#xa0;m<sup>−1</sup>&#xa0;K<sup>−1</sup>. These values are consistent with previous theoretical and experimental results, reinforcing the potential of Fe-Si-O ternary alloys as realistic models for the Earth’s inner core composition and its transport behavior under extreme conditions.</p>

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High-Pressure Behavior of Fe-Si-O Alloys: Structural and Transport Properties for Inner Core Modeling

  • 期刊论文

  • 发表日期：

    2026年5月26日

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  • Mustapha Zidane,
  • Oumnia Benmarha,
  • A. Samih,
  • R. El Fdil,
  • E. Salmani,
  • Z. Fadil,
  • Chaitany Jayprakash Raorane,
  • Seong-Cheol Kim,
  • Khaled H. Mahmoud

摘要

The structural, electronic, elastic, and transport properties of pure, doped, and co-doped hcp-Fe have been systematically investigated under Earth’s inner core conditions using first-principles DFT calculations. Structural relaxations of the hcp-Fe-Si-O ternary compounds exhibit the expected pressure-induced volume contraction, while the negative formation energies at 360 GPa confirm their thermodynamic stability and support the possible incorporation of both silicon and oxygen into the Earth’s inner core. The calculated elastic constants agree with previous theoretical studies and satisfy mechanical stability criteria, indicating that these materials remain elastically robust under extreme pressure. Notably, the Fe0.75Si0.0625O0.1875 composition yields a density closely matching that of the Preliminary Reference Earth Model (PREM), making it a strong candidate for representing the inner core. The electrical resistivity of Fe0.95−xSi0.05Ox (x = 0%, 5%, 15%, 25%, 40%) ranges from 50 μΩ cm to 130 μΩ cm, and the corresponding thermal conductivity spans from 35 W m−1 K−1 to 100 W m−1 K−1. These values are consistent with previous theoretical and experimental results, reinforcing the potential of Fe-Si-O ternary alloys as realistic models for the Earth’s inner core composition and its transport behavior under extreme conditions.