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Registration Number

0219U004575, 0115U004276 , R & D reports

Title

Simulation the conditions of formation and stability of the metallic subnano- and nanoclusters which containing the interstitial and substitutional atoms.

Head

Nedolya Anatoliy Vasylyovych,

Registration Date

09-09-2019

Organization

Zaporozhye National University

Description

The object of study is an iron nanocluster which containing a carbon atom as an interstitial impurity and nickel atom or atoms as substitutional impurities. 1) A model of an FCC-similar iron-nickel-carbon nanocluster was developed and tested, describing the behavior of substitution (nickel) atoms and interstitial (carbon) atom in iron nanoclusters, and their influence on the conditions of stable existence and growth of the nanocluster during new phase formation. 2) It was determined the carbon atoms' drift ways to the surface, as well as the influence of the nickel atoms position for the given possibility for the carbon atom manipulation in such nanoclusters and at the surface layers of the formed phase. 3) The influence of carbon atom position on the growth directions of the iron nanocluster was determined. 4) The model of BCC-similar nanocluster iron-based has developed that determinate of the energy-favorable octahedral and tetrahedral interstices positions for the carbon atom at the drift to the surface. 5) The influence of substitution atoms of different types on the energy of the nanocluster based on iron was determined. 6) The dynamic of the FCC and BCC iron nanoclusters growth had been estimated in the surface layers during the carbon saturating and depleting.

Product Description

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Бондаренко Наталя Валеріївна
Недоля Анатолій Васильович