A Simulation Study on Irradiation Damage of Rutile TiO2
In this study,threshold displacement energy of O and Ti in rutile TiO2 along different directions is simulated by using the method of molecular dynamics.Simulation results show that threshold displacement energy of O atom in all directions is generally lower than that of Ti atom.The threshold displacement energy of O is basically between 27.50 and 77.50 eV,while that of Ti is between 90.00 and 120.00 eV.Meanwhile,this study also explores the cascade radiation damage caused by O PKA and Ti PKA with energy of 1.0,5.0 and 10.0 keV.Cascade radiation damage results show that O PKA and Ti PKA with energy less than 10.0 keV mainly produced point defects.The number of point defects reached the peak within 0.10～0.20 ps.After several ps evolution,more than 90.0%of the defects are annealing,and only less than 10.0%defects remained.In other words,the defects in rutile TiO2 have higher self-recovery ability at the initial stage of defect generation.
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