Skelland, C., Westmoreland, S. C., Ostler, T. orcid.org/0000-0002-1328-1839 et al. (11 more authors) (2020) Atomistic study on the pressure dependence of the melting point of NdFe12. RSC Advances. 025031. ISSN 2046-2069
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2020 Author(s). |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Depositing User: | Pure (York) |
Date Deposited: | 27 Mar 2020 09:50 |
Last Modified: | 30 Mar 2025 00:08 |
Published Version: | https://doi.org/10.1063/1.5130450 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1063/1.5130450 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:158824 |