Journal
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
Volume 257, Issue 11, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.202000098
Keywords
ab initio molecular-dynamics simulations; effects of light elements; high pressure; liquid Fe alloys
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Funding
- JSPS KAKENHI [18H04371]
- Grants-in-Aid for Scientific Research [18H04371] Funding Source: KAKEN
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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 C-C interactions are stronger than those of other light elements. The S-S interactions depend on the S concentration, in the sense that the shape of pair distribution functions for the S-S correlation changes with increasing S concentration.
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