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

doi:10.1063/1.5130450

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

Physics

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Article number	025031
Number of pages	4
Journal	RSC Advances
Volume	10
Issue number	2
DOIs	https://doi.org/10.1063/1.5130450
Publication status	Published - 1 Feb 2020

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10.1063/1.5130450

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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.",

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AU - Skelland, C.

AU - Westmoreland, S. C.

AU - Ostler, T.

AU - Evans, R. F.L.

AU - Chantrell, R. W.

AU - Yano, M.

AU - Shoji, T.

AU - Kato, A.

AU - Ito, M.

AU - Winklhofer, M.

AU - Zimanyi, G.

AU - Fischbacher, J.

AU - Schrefl, T.

AU - Hrkac, G.

PY - 2020/2/1

Y1 - 2020/2/1

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AB - 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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