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

C Skelland and SC Westmoreland and T Ostler and RFL Evans and RW Chantrell and M Yano and T Shoji and A Kato and M Ito and M Winklhofer and G Zimanyi and J Fischbacher and T Schrefl and G Hrkac, AIP ADVANCES, 10, 025130 (2020).

DOI: 10.1063/1.5130450

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 NdFei2 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. (C) 2020 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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