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Atomistic study on the pressure dependence of the melting point of NdFe12
Research output: Contribution to journal › Article › peer-review
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Publication details
| Journal | RSC Advances |
|---|---|
| Date | Accepted/In press - 29 Jan 2020 |
| Date | Published (current) - 1 Feb 2020 |
| Issue number | 2 |
| Volume | 10 |
| Number of pages | 4 |
| Original language | English |
Abstract
We investigated, using molecular dynamics, how pressure affects the melting point of the recently theorised and epitaxially grown structure NdFe12. We modified Morse potentials using experimental constants and a genetic algorithm code, before running two-phase solid-liquid coexistence simulations of NdFe12 at various temperatures and pressures. The refitting of the Morse potentials allowed us to significantly improve the accuracy in predicting the melting temperature of the constituent elements.
Bibliographical note
© 2020 Author(s).
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