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Dynamic probing of structural evolution for Co50Ni50 metallic glass during pressurized cooling using atomistic simulation

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Abstract

In this study, firstly favorable glass–forming composition for the binary Co–Ni alloy is identified as Co50Ni50 based on statistically evaluated thermodynamic parameters such as mixing enthalpy (∆Hmix), mixing entropy (∆Smix), and topological parameter such as atomic size difference (δ). Secondly, molecular dynamics (MD) simulations have been performed to investigate the glass–forming ability (GFA) and cluster evolution during the rapid solidification (7.67 K/ps) of Co50Ni50 under hydrostatic pressure (0, 0.25, 0.50, 1, 1.25, 2, 3, 5 GPa). It has been observed that with increasing pressure, glass transition temperature (Tg) also increases thereby increasing the GFA of Co50Ni50. Moreover, Voronoi cluster analysis reveals that quasi–icosahedral type clusters such as <0281> and <0282>, mixed types of cluster such as <0363>, <0364>, <1254>, and <0372> and crystal type clusters such as <0443> and <0444> have maximum population among the other clusters at different pressures at Co as well as Ni-centered atoms.

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Acknowledgments

Authors are thankful to the Department of Metallurgical and Materials Engineering, National Institute of Technology Rourkela for providing the high-performance computational facilities to carry out these computational simulations.

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The data that support the findings of this study are available from the corresponding author upon reasonable request.

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  1. Department of Metallurgical and Materials Engineering, National Institute of Technology, Rourkela, Odisha, 769008, India

    Akash A. Deshmukh & Snehanshu Pal

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Deshmukh, A.A., Pal, S. Dynamic probing of structural evolution for Co50Ni50 metallic glass during pressurized cooling using atomistic simulation. J Mol Model 26, 208 (2020). https://doi.org/10.1007/s00894-020-04468-4

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