Hydrogen-promoted in-void diffusion of helium in a 3C-SiC(310) twin boundary: a first-principles study

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成果类型：

期刊论文

作者：

Zhang, Yang;Tang, Xian;Cheng, Guodong;Tan, Jie;Wu, Feihong;...

通讯作者：

Tang, X;Cheng, GD

作者机构：

[Wu, Feihong; Zhang, Yang; Tang, Xian; Xie, Xiangmin; Zhou, Nan] Univ South China, Sch Nucl Sci & Technol, Hengyang, Peoples R China.

[Cheng, Guodong] Univ South China, Coll Comp Sci, Hengyang, Peoples R China.

[Tan, Jie] Univ South China, Sch Math & Phys, Hengyang, Peoples R China.

[Tang, Xian] Univ South China, Sch Nucl Sci & Technol, Hengyang 421001, Peoples R China.

[Cheng, Guodong] Univ South China, Coll Comp Sci, Hengyang 421001, Peoples R China.

通讯机构：

[Tang, X ; Cheng, GD ] U

Univ South China, Sch Nucl Sci & Technol, Hengyang 421001, Peoples R China.

Univ South China, Coll Comp Sci, Hengyang 421001, Peoples R China.

语种：

英文

关键词：

Density functional theory;Diffusion;Grain boundaries;Helium;Hydrogen;Silicon;Density-functional-theory;Effect of H;First-principle study;Formation energies;Grain-boundaries;Grain-boundary diffusion;He atoms;He bubbles;SiC grains;Twin boundaries;Silicon carbide

期刊：

Molecular Physics

ISSN：

0026-8976

年：

2023

卷：

121

期：

DOI：

10.1080/00268976.2023.2210956

基金类别：

This work was supported by the Natural Science Foundation of China (Grant No. 12275125), the Natural Science Foundation of Hunan Province (Grant No. 2021JJ20038), and the Science and Technology Innovation Program of Hunan Province (Grant No. 2021RC3105).

机构署名：

本校为第一且通讯机构

院系归属：

核科学技术学院

数理学院

摘要：

The role of H atoms in the formation of irradiation-induced He bubbles in SiC grain boundaries (GBs) is unclear. The effects of H on the formation energies (Ef s) and diffusion behaviour of He in the 3C-SiC twin boundary (TB) were studied using the density functional theory. We observed that a He atom stabilises at three typical sites in the 3C-SiC (310) TB with Ef s = 1.95, 2.05, and 1.67 eV, which are significantly lower than those in the SiC grains. The addition of the H atom shifts the stable sites of He in the TB and increases Ef s to 4.66...

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Hydrogen-promoted in-void diffusion of helium in a 3C-SiC(310) twin boundary: a first-principles study

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