INORGANIC MATERIALS AND CERAMIC MATRIX COMPOSITES |
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Molecular Dynamics Simulations of Radiation-induced Swelling and Amorphization in a Single Crystal of 3C-SiC |
TIAN Jiting1, FENG Qijie1, ZHENG Jian1, ZHOU Wei1, LI Xin2,3, LIANG Xiaobo2,3, LIU Defeng2,3
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1 Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, Sichuan, China 2 AVIC Beijing Changcheng Aviation Measurement and Control Technology Research Institute, Beijing 101111, China 3 Key Laboratory of Science and Technology on Special Condition Monitoring Sensor Technology, Beijing 101111, China |
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Abstract 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.
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Published: 25 January 2022
Online: 2022-01-26
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