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. [Article]

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25877:543570

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25877:543570

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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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Official URL:

https://aip.scitation.org/doi/10.1063/1.5130450

Open Access URL:

https://aip.scitation.org/doi/pdf/10.1063/1.513045...

Open Access Version:

Published

Uncontrolled Keywords:

0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics; 0205 Optical Physics; 0206 Quantum Physics

Page Range:

025130

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