First-Principle Modelling of Amorphization Process of Ni–Zr System Alloys
I. V. Plyushchay1, A. O. Maistrenko1, T. L. Tsaregradska1, O. I. Plyushchay2, O. O. Kalenyk1
1Киевский национальный университет имени Тараса Шевченко, ул. Владимирская, 60, 01033 Киев, Украина
2Институт металлофизики им. Г. В. Курдюмова НАН Украины, бульв. Академика Вернадского, 36, 03142 Киев, Украина
Получена: 30.01.2023; окончательный вариант - 08.05. Скачать: PDF
Abinitio 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 Ni21Zr11 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 Ni21Zr11 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.
Ключевые слова: transition metals, phase transitions, amorphous alloys, electronic structure, abinitio molecule dynamic.
URL: https://mfint.imp.kiev.ua/ru/abstract/v45/i06/0733.html
PACS: 61.43.Bn, 61.43.Dq, 64.70.pe, 71.15.Mb, 71.20.Be, 71.23.Cq, 81.05.Zx