Atomistic strain and structural analysis of 120 MeV Ni ions irradiated CdSe nanocrystals through molecular dynamics simulation method

Abstract

Swift heavy ion (SHI) irradiation modifies the physical and chemical properties of semiconductor sample like CdSe nanocrystals by inducing vacancies and structural change in the lattice system. Here, the atomistic strain analysis has been performed using molecular dynamics (MD) simulation on the SHI irradiated CdSe nanocrystals by approximating interatomic interaction as (ZBL) potential. MD simulation based on LAMMPS package has been employed for better understanding the time response of the sample with swift heavy ion irradiation. The primary knock-on atom (PKA) method has been used for the simulation that starts the cascade of energy transfer, which triggers the displacement of atoms. Initial parameters of PKA have been obtained from the SRIM simulation of the irradiation effect of 120 MeV Ni ions. Finally, the time evolution of the system has been studied.