Japan Geoscience Union Meeting 2021

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[J] Oral

S (Solid Earth Sciences ) » S-IT Science of the Earth's Interior & Techtonophysics

[S-IT21] Innovation through the Integration of Solid Earth Science and Materials Science

Thu. Jun 3, 2021 1:45 PM - 3:15 PM Ch.24 (Zoom Room 24)

convener:Kenji Kawai(Department of Earth and Planetary Science, School of Science, University of Tokyo), Jun Tsuchiya(Geodynamics Research Center, Ehime University), Ryuichi Nomura(Kyoto University), Satoshi Ohmura(Hiroshima Institute of Technology), Chairperson:Kenji Kawai(Department of Earth and Planetary Science, School of Science, University of Tokyo), Ryuichi Nomura(Kyoto University)

2:35 PM - 3:05 PM

[SIT21-04] Properties of liquid Fe mixtures under high-pressure conditions

★Invited Papers

*Satoshi Ohmura1, Taku Tsuchiya2 (1.Hiroshima Institute of Technology, 2.Ehime Univ.)

Keywords:high pressure, ab initio molecular dynamics, liquid

The effects of light elements such as H, C, O, Si, and S on the local structures of liquid Fe under high pressure are investigated by ab initio molecular dynamics (MD) simulations. The simulations clarify that H, C, and O are incorporated into liquid Fe interstitially while Si and S are “substitutional” type impurities. In addition, the interaction between light elements depends on the type of element. The C-C interactions are stronger than those of other light elements. The S-S interactions depend on the S concentration. From our simulations of liquid sulfur, it is found that the liquid sulfur has a covalent-like interactions even in metallic state, and liquid sulfur has a simple liquid structure at 320 GPa and higher pressures.