Release behavior of an interstitial helium atom from 3C-SiC(100) subsurface: A first-principles study

被引：2
|
作者：
Liang, Jinting [1 ]
Tang, Xian [1 ]
Cheng, Guodong [2 ]
Zhou, Nan [1 ]
Tan, Jie [3 ]
Zhang, Yang [1 ]
机构：
[1] Univ South China, Sch Nucl Sci & Technol, Hengyang 421001, Peoples R China
[2] Univ South China, Sch Comp Sci, Hengyang 421001, Peoples R China
[3] Univ South China, Sch Math & Phys, Hengyang 421001, Peoples R China
来源：
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS | 2024年 / 553卷
基金：
中国国家自然科学基金;
关键词：
3C-SiC; Subsurface; He bubbles; Migration; Release; Density functional theory; DIFFUSION MECHANISM; EVOLUTION; DEFECTS; SURFACE; MICROSTRUCTURE; STABILITY; RELEVANT; CLUSTERS; AG;
D O I：
10.1016/j.nimb.2024.165399
中图分类号：
TH7 [仪器、仪表];
学科分类号：
0804 ; 080401 ; 081102 ;
摘要：
The annealing-promoted He release process in irradiated SiC remains unclear. Herein the atomistic release behavior of a He atom from 3C-SiC(100) subsurface is investigated by density functional theory calculations. The results show that the interstitial He atom in the 3C-SiC(100) subsurface tends to diffuse to the surface by overcoming a diffusion barrier of 0.72 eV, rather than to infiltrate into the slab interior, supporting a bulk-diffusion-limited mechanism for He release from SiC. The He atom can spontaneously diffuse on the 3C-SiC(100) surface, suggesting a retarding effect on He release from irradiated SiC. The results provide deeper insight into the release mechanism of He defects in irradiated SiC and are useful for improving defect recovery strategies.
引用
收藏
页数：5
相关论文
共 50 条
  • [31] Atomic and electronic structures of Ag/Si(100)-c(6 x 2) surface: A first-principles study
    Alekseev, A. A.
    Kotlyar, V. G.
    Utas, O. A.
    Gruznev, D. V.
    Matetskiy, A. V.
    Zotov, A. V.
    Saranin, A. A.
    SURFACE SCIENCE, 2010, 604 (17-18) : 1400 - 1405
  • [32] Study on Adsorption Behavior of CO2 on the δ-Pu(100) Surface Based on First-principles
    Qi Chunbao
    Wang Tao
    Wang Jintao
    Tao Sihao
    Qin Ming'ao
    RARE METAL MATERIALS AND ENGINEERING, 2021, 50 (08) : 2728 - 2737
  • [33] Helium atom diffusion in titanium tritides (TiT2-x,-0.02 ≤ x ≤ 0.25): A first-principles and kinetic Monte Carlo study
    Yu, Feifei
    Yu, Jianqiao
    Jia, Yunping
    Shen, Huahai
    Xiang, Xia
    Zu, Xiaotao
    Hu, Shuanglin
    MATERIALS TODAY COMMUNICATIONS, 2023, 35
  • [34] Study on Adsorption Behavior of CO2 on the δ-Pu(100) Surface Based on First-principles
    Qi, Chunbao
    Wang, Tao
    Wang, Jintao
    Tao, Sihao
    Qin, Ming'ao
    Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, 2021, 50 (08): : 2728 - 2737
  • [35] Adhesion, bonding and electronic properties of Ti/Zr doped c-BN(100)/Cu (100) interfaces: A first-principles study
    Li, Hongzhe
    Lu, Jinbin
    Deng, Zihan
    Miao, Qing
    Ma, Mingxing
    DIAMOND AND RELATED MATERIALS, 2024, 142
  • [36] First-principles study of Ti adsorption on Al4C3 (0001) surface
    Wang, Fei
    Hu, Maoliang
    Jiang, Bo
    Cui, Pengxing
    Xu, Hongyu
    Wang, Ye
    Ji, Zesheng
    APPLIED SURFACE SCIENCE, 2025, 679
  • [37] Effect of interstitial N atom on physical and mechanical properties of FeCoCrNiMn high-entropy alloys: A first-principles study
    Chen, Yanru
    Zhao, Qingkun
    Wu, Hao
    Fang, Qihong
    Li, Jia
    PHYSICA B-CONDENSED MATTER, 2021, 615
  • [38] Vacancy trapping behaviors of hydrogen in Ti3SiC2: A first-principles study
    Xu, Yi-Guo
    Ou, Xue-Dong
    Rong, Xi-Ming
    MATERIALS LETTERS, 2014, 116 : 322 - 327
  • [39] Interactions of extrinsic interstitial atoms (H, He, O, C) with vacancies in beryllium from first-principles
    Zhang, Pengbo
    Zhao, Jijun
    COMPUTATIONAL MATERIALS SCIENCE, 2014, 90 : 116 - 122
  • [40] Lithiation Behavior of Silicon-Rich Oxide (SiO1/3): A First-Principles Study
    Chou, Chia-Yun
    Hwang, Gyeong S.
    CHEMISTRY OF MATERIALS, 2013, 25 (17) : 3435 - 3440
12345