Atomistic study on the pressure dependence of the melting point of NdFe<inf>12</inf>

Skelland, C.; Westmoreland, S. C.; Ostler, T.; Evans, R. F.L.; Chantrell, R. W.; Yano, M.; Shoji, T.; Kato, A.; Ito, M.; Winklhofer, M.; Zimanyi, G.; Fischbacher, J.; Schrefl, T.; Hrkac, G.

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.

Citation

Skelland, C., Westmoreland, S. C., Ostler, T., Evans, R. F., Chantrell, R. W., Yano, M., …Hrkac, G. (2020). Atomistic study on the pressure dependence of the melting point of NdFe12. AIP Advances, 10(2), Article 025130. https://doi.org/10.1063/1.5130450

• Journal Article Type: Article
• Acceptance Date: Jan 29, 2020
• Online Publication Date: Feb 20, 2020
• Publication Date: 2020-02
• Deposit Date: Jun 16, 2022
• Publicly Available Date: Jun 20, 2022
• Journal: AIP Advances
• Print ISSN: 2158-3226
• Electronic ISSN: 2158-3226
• Publisher: AIP Publishing
• Peer Reviewed: Peer Reviewed
• Volume: 10
• Issue: 2
• Article Number: 025130
• DOI: https://doi.org/10.1063/1.5130450
• Public URL: https://hull-repository.worktribe.com/output/4015119