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

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SKELLAND, C, WESTMORELAND, SC, OSTLER, Thomas, EVANS, RFL, CHANTRELL, RW, YANO, M, SHOJI, T, KATO, A, ITO, M, WINKLHOFER, M, ZIMANYI, G, FISCHBACHER, J, SCHREFL, T and HRKAC, G (2020). Atomistic study on the pressure dependence of the melting point of NdFe12. AIP Advances, 10, 025130.

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Official URL: https://aip.scitation.org/doi/10.1063/1.5130450
Open Access URL: https://aip.scitation.org/doi/pdf/10.1063/1.513045... (Published)
Link to published version:: https://doi.org/10.1063/1.5130450

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.

Item Type: Article
Uncontrolled Keywords: 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics; 0205 Optical Physics; 0206 Quantum Physics
Identification Number: https://doi.org/10.1063/1.5130450
Page Range: 025130
SWORD Depositor: Symplectic Elements
Depositing User: Symplectic Elements
Date Deposited: 26 Feb 2020 14:56
Last Modified: 18 Mar 2021 02:35
URI: https://shura.shu.ac.uk/id/eprint/25877

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