The Radiation effect observation on core-shell Ti@TiO2 by molecular dynamics simulation

Nanoparticles have been an area of active research in recent years due to their properties, which can be greatly different from the bulk. The core-shell nanomaterials and nanostructures have become an important research area since a few decades due to their potential applications in various fields like catalysts, industrial and biomedical applications, and radiation detection application. In this work, the radiation effect on core-shell Ti@TiO₂ nanoparticles has been studied by using molecular dynamics simulations. A series of several cascades for each neutron recoil energy (50 keV, 100keV, 150keV, 200keV and 250 keV) have been simulated to assure statistical precision. Also, for observing the temperature effect, three different temperature (100 K, 300 K and 500 K) have been used for each recoil energy. Radiation energy generates the point defects inside the core-shell nanoparticles (NPs) and all the defects accumulate near the core and shell interface and also the surface of the NPs. It is also observed that core remain almost intact after the irradiation but its mean square displacement change with changing the radiation energy.