Abstract
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. From the calculated partial pair distribution functions, it is found that an interaction between light elements exists even under high‐pressure conditions exceeding 100 GPa. Additionally, the interaction depends on the type of element. The CC interactions are stronger than those of other light elements. The SS interactions depend on the S concentration, in the sense that the shape of pair distribution functions for the SS correlation changes with increasing S concentration.
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