Effects of impurity elements on SiC grain boundary stability and corrosion

被引：13
作者：
Hui, Jun [1 ]
Zhang, Bao-Liang [2 ]
Liu, Tao [1 ]
Liu, Min [1 ]
Liu, Wen-Guan [1 ]
机构：
[1] Sun Yat Sen Univ, Sino French Inst Nucl Engn & Technol, Zhuhai 519082, Peoples R China
[2] China Inst Atom Energy, Beijing 102413, Peoples R China
来源：
NUCLEAR SCIENCE AND TECHNIQUES | 2021年 / 32卷 / 11期
基金：
中国国家自然科学基金;
关键词：
SiC; First-principles calculation; Grain boundary; Impurity atom; Co-segregation; NONMETALLIC IMPURITIES; ION-IRRADIATION; COPPER-ALLOYS; BEHAVIOR; 1ST-PRINCIPLES; RESISTANCE; ENERGY; SEGREGATION; DIFFUSION; OXIDATION;
D O I：
10.1007/s41365-021-00963-2
中图分类号：
TL [原子能技术]; O571 [原子核物理学];
学科分类号：
0827 ; 082701 ;
摘要：
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 sigma 5(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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页数：19
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