First-Principle Modelling of Amorphization Process of Ni–Zr System Alloys

I. V. Plyushchay$^{1}$, A. O. Maistrenko$^{1}$, T. L. Tsaregradska$^{1}$, O. I. Plyushchay$^{2}$, O. O. Kalenyk$^{1}$

$^{1}$Taras Shevchenko National University of Kyiv, 60 Volodymyrska Str., UA-01033 Kyiv, Ukraine
$^{2}$G. V. Kurdyumov Institute for Metal Physics, NAS of Ukraine, 36 Academician Vernadsky Blvd., UA-03142 Kyiv, Ukraine

Received: 30.01.2023; final version - 08.05. Download: PDF

$Ab initio$ molecular dynamic approach is applied to analyse the amorphization process in Ni–Zr system with the control both the atomic-structure evolution and the electronic-spectra changes. The atomic positions in the Ni$_{21}$Zr$_{11}$ supercell are modelled by simulating annealing by the density functional theory in the generalized gradient approximation. Changes in the histogram of interatomic distances of the Ni$_{21}$Zr$_{11}$ supercell under ‘crystal–liquid–amorph’ phase transitions are discussed. As shown, significant variation in the local environment of the atoms (up to 30% of the mean value within the first co-ordination sphere) leads to a marked variation in the local electronic spectra for the ‘amorphous’ phase. The inapplicability of the Nagel–Tauc electronic criterion for the case of Ni–Zr-based amorphous alloys demonstrating the highest thermal stability is proved.

Key words: transition metals, phase transitions, amorphous alloys, electronic structure, $ab initio$ molecule dynamic.



PACS: 61.43.Bn, 61.43.Dq,, 71.15.Mb, 71.20.Be, 71.23.Cq, 81.05.Zx

Citation: I. V. Plyushchay, A. O. Maistrenko, T. L. Tsaregradska, O. I. Plyushchay, and O. O. Kalenyk, First-Principle Modelling of Amorphization Process of Ni–Zr System Alloys, Metallofiz. Noveishie Tekhnol., 45, No. 6: 733—741 (2023) (in Ukrainian)

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