Investigation of the impact of Ti doping on graphene in the structural resistance of copper-graphene nanolayer composites using molecular dynamics (MD) simulations

Abstract

In environments exposed to high neutron radiation, understanding the relationship between structural stability and the number of defects is essential. This knowledge aids in designing materials with high radiation tolerance and in predicting their behavior under various irradiation conditions. In this study, the radiation resistance and interface stability of a Ti-doped copper–graphene nanolayer composite are examined using atomistic simulations. The graphene layer within the copper–graphene nanocomposite is doped with Ti atoms at concentrations of 0.005, 0.01, 0.02, 0.03, 0.035, and 0.04 wt%. Simulations are conducted for primary knock-on atoms (PKA) with energies of 3, 6, and 9 keV. The study focuses on factors such as the number of surviving point defects as a function of the PKA distance from the graphene layer, the evolution of kinetic and total energy of atoms, and the number of point defects (vacancies and interstitials) versus different Ti concentrations. The findings reveal that Ti doping significantly reduces the number of defects up to a specific concentration, thereby improving the structural stability of the nanocomposite.