[S-IT21] 固体地球科学と材料科学の融合が切り拓く新展開

[SIT21-04] 高圧環境下における液体鉄混合系の物性

★招待講演

*大村 訓史¹、土屋 卓久² (1.広島工業大学、2.愛媛大学)

キーワード：高圧、第一原理分子動力学法、液体

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.