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

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.

[img]
Preview
PDF
1.5130450.pdf - Published Version
Creative Commons Attribution.

Download (2MB) | Preview
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
Related URLs:

    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: 26 Feb 2020 15:00
    URI: http://shura.shu.ac.uk/id/eprint/25877

    Actions (login required)

    View Item View Item

    Downloads

    Downloads per month over past year

    View more statistics