Effects of impurity elements on SiC grain boundary stability and corrosion

Jun Hui; Bao-Liang Zhang; Tao Liu; Min Liu; Wen-Guan Liu

doi:10.1007/s41365-021-00963-2

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Effects of impurity elements on SiC grain boundary stability and corrosion

NUCLEAR CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR MEDICINE | Updated：2021-12-06

- Effects of impurity elements on SiC grain boundary stability and corrosion
- Nuclear Science and Techniques Vol. 32, Issue 11, Article number: 125(2021)
- Affiliations：
  
  1.Sino-French Institute of Nuclear Engineering and Technology, Sun Yat-Sen University, Zhuhai 519082, China
  2.China Institute of Atomic Energy, Beijing 102413, China
- Author bio：
  
  liuwg7@mail.sysu.edu.cn
- Funds：
- DOI：10.1007/s41365-021-00963-2
  CLC：
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Jun Hui, Bao-Liang Zhang, Tao Liu, et al. Effects of impurity elements on SiC grain boundary stability and corrosion. [J]. Nuclear Science and Techniques 32(11):125(2021)
DOI：

Jun Hui, Bao-Liang Zhang, Tao Liu, et al. Effects of impurity elements on SiC grain boundary stability and corrosion. [J]. Nuclear Science and Techniques 32(11):125(2021) DOI： 10.1007/s41365-021-00963-2.

摘要

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.

关键词

Keywords

SiCFirst-principles calculationGrain boundaryImpurity atomCo-segregation.

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