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0225U005259,
(0125U002835)
,
Modeling of radiation-induced segregation in Fe-Cr-Ni polycrystal under neutron and ion irradiation.
Комп’ютерне моделювання радіаційно-індукованої сегрегації в стопі Fe-Cr-Ni за умов опромінення важкими іонами
Skorokhod Roman V., Доктор філософії
29-12-2025
Institute of Applied Physics National Academy of Sciences of Ukraine
A sequential numerical study of the phenomenon of radiation-induced segregation on free surfaces and grain boundaries with different misorientation angles in the Fe-Cr-Ni polycrystal under neutron and ion irradiation.
The distribution of vacancy and interstitial atom concentrations in α-Fe polycrystal under neutron and ion irradiation was simulated. The influence of temperature and grain boundaries on the point defects concentration profiles was investigated. The model of radiation-induced segregation was improved for the case of irradiation of the Fe-Cr-Ni alloy with heavy ions. Numerical simulation of radiation-induced segregation in the Fe-20Cr-8Ni alloy under irradiation with Fe ions at different temperatures and irradiation times was performed. The concentration profiles of components in the Fe-20Cr-8Ni alloy under ion and neutron irradiation conditions were compared. The density functional method was used to simulate the electron and positron densities for Fe-Cr-Ni supercells with different configurations of vacancy-type defects. The analysis of the change in the shape of the obtained isosurfaces relative to changes in the electron density of the surrounding interstitial space of the supercell was carried out. The results are intended for modeling and predicting changes in the local composition in the Fe-Cr-Ni alloy that occur under ion irradiation conditions, as well as for explaining the results of model experiments on heavy ions.
Yurii S. Bystryk
Sergey V. Krukla
Roman V. Skorokhod
2025-12-29
Updated: 2025-12-29
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