Reaxff-MD Simulation of the Effect of Incoherent Grain Boundaries and Its Segregation on Oxidation of 3C-SiC in Supercritical Carbon Dioxide

Zhou Qiyin; Liu Zhu; Zhang Lefu; Long Jiachen; Guo Xianglong

doi:10.13832/j.jnpe.2023.05.0284

Volume 44 Issue 5

Oct. 2023

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Article Navigation > Nuclear Power Engineering > 2023 > 44(5): 284-289

Zhou Qiyin, Liu Zhu, Zhang Lefu, Long Jiachen, Guo Xianglong. Reaxff-MD Simulation of the Effect of Incoherent Grain Boundaries and Its Segregation on Oxidation of 3C-SiC in Supercritical Carbon Dioxide[J]. Nuclear Power Engineering, 2023, 44(5): 284-289. doi: 10.13832/j.jnpe.2023.05.0284

Citation:

Zhou Qiyin, Liu Zhu, Zhang Lefu, Long Jiachen, Guo Xianglong. Reaxff-MD Simulation of the Effect of Incoherent Grain Boundaries and Its Segregation on Oxidation of 3C-SiC in Supercritical Carbon Dioxide[J]. Nuclear Power Engineering, 2023, 44(5): 284-289. doi: 10.13832/j.jnpe.2023.05.0284

Citation:

Zhou Qiyin, Liu Zhu, Zhang Lefu, Long Jiachen, Guo Xianglong. Reaxff-MD Simulation of the Effect of Incoherent Grain Boundaries and Its Segregation on Oxidation of 3C-SiC in Supercritical Carbon Dioxide[J]. Nuclear Power Engineering, 2023, 44(5): 284-289. doi: 10.13832/j.jnpe.2023.05.0284

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Reaxff-MD Simulation of the Effect of Incoherent Grain Boundaries and Its Segregation on Oxidation of 3C-SiC in Supercritical Carbon Dioxide

doi: 10.13832/j.jnpe.2023.05.0284

School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai, 200240, China

Received Date: 2022-11-18
Rev Recd Date: 2023-01-04
Publish Date: 2023-10-13

Abstract

Abstract

To understand the corrosion failure mechanism of silicon carbide (SiC) material in supercritical carbon dioxide (sCO₂) reactors, this study investigated the oxidation behavior of 3C-SiC in supercritical CO₂ environment through molecular dynamics simulation, and explored in depth the effect of element segregation at incoherent grain boundaries (GBs) on oxidation. The results show that the oxidation rate near the incoherent GBs is faster than that of single crystals, and the segregation of either silicon or carbon elements intensifies the oxidation at the incoherent GBs. The accelerated oxidation near incoherent GBs is attributed to the incompletely coordinated silicon atoms at GBs, and these silicon atoms are more likely to bond with oxygen atoms. Elemental segregation at incoherent GBs further enhances the oxidation rate of silicon carbide at incoherent GBs, where the segregation of silicon elements makes it more difficult to fully coordinate silicon atoms, which results in more silicon atoms at GBs with a lower positive charge, while the partial segregation of carbon leads to a larger free volume at the GBs, so the oxygen atoms can bond with the deeper silicon atoms. This study revealed the corrosion mechanism of 3C-SiC in sCO₂ and the reasons for the accelerated corrosion at incoherent GBs, providing theoretical support for the degradation mechanism of SiC materials in sCO₂ reactors.
- Incoherent grain boundaries,
- Segregation,
- 3C-SiC,
- Supercritical carbon dioxide (sCO₂),
- Oxidation,
- Molecular dynamics

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References(21)

References

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