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

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

*Corresponding author for this work

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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.

Original languageEnglish
Article number025031
Number of pages4
JournalRSC Advances
Issue number2
Publication statusPublished - 1 Feb 2020

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