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Molecular dynamics simulation study on nucleation mechanisms of \(\hbox {Cu}_{3}\)Au superalloy

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Abstract

The nucleation kinetics of ordered intermetallic alloy of \(\hbox {Cu}_{3}\hbox {Au}\) based on \(\hbox {L}1_{2}\) superlattice are obtained by molecular dynamics simulation utilising Sutton–Chen potential under different pressures. The nucleation mechanism for the system is examined with classical nucleation theory at a slow cooling rate. The crystal-type bonded pairs described by indexes of the Honeycutt–Andersen method are considered as embryos in the system. The critical nucleus radius, the interfacial free energy and the nucleation rate are determined at given temperatures under 0, 5, 10, 15 and 20 GPa pressures. The structural properties at different pressures of the system are analysed with radial distribution function. As a result, while the critical radius and the interfacial free energies of the system decrease, the nucleation rates increase with increasing pressure.

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Authors and Affiliations

  1. Faculty of Arts and Sciences, Physics Department, Bitlis Eren University, 13000, Bitlis, Turkey

    Fatih Ahmet Celik

  2. Institute of Science, Bitlis Eren University, 13000, Bitlis, Turkey

    Ebru Tanboğa Korkmaz

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  1. Fatih Ahmet Celik
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  2. Ebru Tanboğa Korkmaz
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Correspondence to Fatih Ahmet Celik.

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Celik, F.A., Korkmaz, E.T. Molecular dynamics simulation study on nucleation mechanisms of \(\hbox {Cu}_{3}\)Au superalloy. Pramana - J Phys 96, 37 (2022). https://doi.org/10.1007/s12043-021-02285-9

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  • DOI: https://doi.org/10.1007/s12043-021-02285-9

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