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Atomistic study on the pressure dependence of the melting point of NdFe12

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JournalRSC Advances
DateAccepted/In press - 29 Jan 2020
DatePublished (current) - 1 Feb 2020
Issue number2
Number of pages4
Original languageEnglish


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.

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© 2020 Author(s).

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