Molecular dynamics simulation of particle radiation damage processes in ZnO crystals

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Abstract The cascade collision process in ZnO crystal caused by Primary Knocked Atom (PKA) under different incident conditions has been simulated by the Molecular Dynamics (MD) method. Simulation results show that the incident depth is smaller than 20 atomic layers for PKAs with initial kinetic energy less than 2 keV, and more than 30 atomic layers for PKAs with energy larger than 5 keV. For PKAs with lower energy, the defects are mainly distributed near the incident trajectory, and the distribution range of defects becomes wider with the increase of PKA energy. When the PKA energy is less than 10 keV, the number of defects will reach the peak within 1 ps, and then the system enters into the annihilation process and reaches to steady state within 20 ps. In addition to the incident energy, the incident direction of PKA also has a great influence on the cascade collision process and defect distribution. Compared with two other cases, <111> direction and <001> direction, PKAs along <011> direction produces significantly more defects, with a distribution more concentrated, and the defect recombination rate is also higher in the annihilation process. The evolution of different types of defects in the cascade collision process is different, and the number of O vacancies is the largest, followed by the number of O interstitial atoms, Zn interstitial atoms, and Zn vacancies. Some of the interstitial O atoms replace the Zn vacancies during the annihilation process.