Irradiation Damage in Rutile by Molecular Dynamics Simulation

In order to study the radiation damage resistance of rutile under irradiation conditions, the GULP software package was used to fit the potential function consistent with the experimental values, and the threshold displacement energies and displacement cascades were calculated by LAMMPS software package. By calculating the threshold displacement energies of 266 directions in the polar coordinate system, using the definition of defect formation probability, threshold displacement energies of Ti and O atoms were obtained, which are (78.3±1.0) eV and (42.6±2.0) eV, respectively. Using VORONOI defect statistical method, the numbers of defects with the irradiation time of 300 K and 10 keV was calculated. The results show that the total number of defects generated by Ti atoms is higher than that of O atoms. The vacancies, interstitials and different types of antisite defects generated in the maximum disordered phase are gradually reduced by the vacancyinterstitial compounding and kick-out mechanism, which effectively reduces the disorder of the crystal and improves the radiation damage resistance of the substrate.