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Effects of impurity elements on SiC grain boundary stability and corrosion

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Abstract

Grain boundaries (GBs) have critical influences on the stability and properties of various materials. In this study, first-principles calculations were performed to determine the effects of four metallic impurities (Ni, Al, Bi, and Pb) and three nonmetallic impurities (H, O, and N) on the GBs of silicon carbide (SiC), using the Σ5(210) GBs as models. The GB energy and segregation energy (SE) were calculated to identify the effects of impurities on the GB stability. Electronic interactions considerably influenced the bonding effects of SiC. The formation of weak bonds resulted in the corrosion and embrittlement of GBs. The co-segregation of Bi, Pb, and O was also investigated in detail.

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Authors and Affiliations

  1. Sino-French Institute of Nuclear Engineering and Technology, Sun Yat-Sen University, Zhuhai, 519082, China

    Jun Hui, Tao Liu, Min Liu & Wen-Guan Liu

  2. China Institute of Atomic Energy, Beijing, 102413, China

    Bao-Liang Zhang

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  1. Jun Hui
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  4. Min Liu
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Contributions

All authors contributed to the study conception and design. Material preparation, data collection and analysis were performed by Jun Hui, Wen-Guan Liu, Bao-Liang Zhang, Tao Liu, and Min Liu. The first draft of the manuscript was written by Jun Hui and Wen-Guan Liu, and all authors commented on previous versions of the manuscript. All authors read and approved the final manuscript.

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Correspondence to Wen-Guan Liu.

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This work was supported by the National Natural Science Foundation of China (Nos. 11832019, 11472313, 11572355, and 11705264), the Science and Technology Plan Project of Guangdong Province (No. 2020A0505020005), the Fundamental Research Funds for the Central Universities (No. 19lgpy298), and the State Key Laboratory of Powder Metallurgy, Central South University, Changsha, China.

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Hui, J., Zhang, BL., Liu, T. et al. Effects of impurity elements on SiC grain boundary stability and corrosion. NUCL SCI TECH 32, 125 (2021). https://doi.org/10.1007/s41365-021-00963-2

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