Ab initio study of helium behavior near stacking faults in 3C-SiC

被引：1

作者：

Wang, Rongshan ^{[1
,2
]}

Zhang, Limin ^{[1
,2
]}

Jiang, Weilin ^{[3
]}

Daghbouj, Nabil ^{[4
]}

Polcar, Tomas ^{[4
]}

Ejaz, Ahsan ^{[1
,2
]}

Wang, Zhiqiang ^{[1
,2
]}

Chen, Liang ^{[1
,2
]}

Wang, Tieshan ^{[1
,2
]}

机构：

[1] Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Gansu, Peoples R China

[2] Lanzhou Univ, Frontiers Sci Ctr Rare Isotopes, Lanzhou 730000, Gansu, Peoples R China

[3] Pacific Northwest Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA

[4] Czech Tech Univ, Fac Elect Engn, Dept Control Engn, Prague 16000, Czech Republic

来源：

JOURNAL OF PHYSICS D-APPLIED PHYSICS | 2024年 / 57卷 / 42期

基金：

中国国家自然科学基金;

关键词：

3C-SiC; stacking faults; helium behavior; first-principles calculations; ELASTIC BAND METHOD; SILICON-CARBIDE; SINGLE-CRYSTAL; DEFECTS; RESISTANCE; EVOLUTION; AMORPHIZATION; IMPLANTATION; CLUSTERS; ATOMS;

D O I：

10.1088/1361-6463/ad6576

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

First-principles calculations are used to investigate the effects of stacking faults (SFs) on helium trapping and diffusion in cubic silicon carbon (3C-SiC). Both extrinsic and intrinsic SFs in 3C-SiC create a hexagonal stacking sequence. The hexagonal structure is found to be a strong sink of a helium interstitial. Compared to perfect 3C-SiC, the energy barriers for helium migration near the SFs increase significantly, leading to predominant helium diffusion between the SFs in two dimensions. This facilitates the migration of helium towards interface traps, as confirmed by previous experimental reports on the nanocrystalline 3C-SiC containing a high density of SFs. This study also reveals that the formation of helium interstitial clusters near the SFs is not energetically favored. The findings from this study enhance our comprehension of helium behavior in faulted 3C-SiC, offering valuable insights for the design of helium-tolerant SiC materials intended for reactor applications.

引用

页数：10

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