%A TIAN Jiting, FENG Qijie, ZHENG Jian, ZHOU Wei, LI Xin, LIANG Xiaobo, LIU Defeng %T Molecular Dynamics Simulations of Radiation-induced Swelling and Amorphization in a Single Crystal of 3C-SiC %0 Journal Article %D 2022 %J Materials Reports %R 10.11896/cldb.20100248 %P 20100248-5 %V 36 %N 2 %U {http://www.mater-rep.com/CN/abstract/article_4611.shtml} %8 2022-01-25 %X Silicon carbide (SiC) materials have many important potential applications in nuclear energy systems and semiconductor materials, and their radiation effects are always of high interest among the material science community. Based on classical molecular dynamics simulations, here we combine adaptive constant-temperature wall (CTW) technique and isobaric thermostat to successfully develop a computational model for continuous irradiation damage in cubic 3C-SiC. Using this model, we investigate the amorphization and swelling in a single crystal of 3C-SiC under repeated particle bombardments up to 1 dpa, for the first time exhibiting the complete process of the crystal from no defects to damage saturation. It is observed that the density of SiC decrease upon continuous irradiation, with a significant amount of stored energy which is in line with the value reported in literature. We also find that the radiation-induced amorphization can be roughly separated into four stages, slow increase, fast increase, slow increase, and complete amorphization. The complete amorphization occurs at about 0.4 dpa, in line with first-principles results and experimental data in the literature. The simulated swelling as a function of dose in SiC is in good agreement with previous experimental results below 0.1 dpa, but seems too high above 0.1 dpa, which may originate from the huge difference in the dose rates of simulation and of experiments. These results indicate that our model is reasonable, and is useful for future studies on the microscopic damage mechanisms in SiC.