First-principles studies on behaviors of He impurities in d-MAX phase Zr3Al3C5
文献类型：期刊论文
| 作者 | Tian, Hui; Luo, Kan; Qiu, Nianxiang; Li, Quanjun; Zhang, Jian; Huang, Qing; Du, Shiyu; Liu, Bingbing |
| 刊名 | JOURNAL OF NUCLEAR MATERIALS
 |
| 出版日期 | 2021 |
| 卷号 | 544 |
| 关键词 | HELIUM IRRADIATION ENERGY TI3ALC2 AL CARBIDE TI3SIC2 POINTS CR2ALC FAMILY |
| 英文摘要 | Understanding helium (He) incorporation into materials is essential to estimate the material performance in a nuclear environment for the fabrication of nuclear devices. The effect of helium irradiation on Zr3Al3C5 was studied by using the first-principles method. It is found that the He interstitial atoms tend to situate in the Al-C layers in Zr3Al3C5. The calculation of defect formation energy shows that the defects at the Zr sites are the most difficult to form, while vacancies at the Al and C sites are more ready to form in Zr3Al3C5. The numbers of He atoms that can be trapped by an Al(2) and a C(3) vacancy are seven and three, respectively, which show that Al vacancies have a stronger ability to trap He atom than C vacancies. The migration of He in Zr3Al3C5 is also investigated. The results indicate that He impurity atoms migrate more easily along the c-axis than in the a-b basal plane in the Al-C layer. The diffusion barrier of He atom from the Al-C into the Zr-C layer is determined to be 3.13 eV. The results imply that the Al-C layers tend to be disordered while the Zr-C layers exhibit good tolerance of damage under He irradiation. Additionally, we also studied the stress-strain relationships of Zr3Al3C5 under tensile and shear loading, with the ideal tensile strength and shear strength of Zr3Al3C5 predicted. (C) 2020 Published by Elsevier B.V. |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/22245]  |
| 专题 | 中国科学院宁波材料技术与工程研究所 2021专题_期刊论文 |
| 作者单位 | Du, SY (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Engn Lab Specialty Fibers & Nucl Energy Mat, Ningbo 315201, Zhejiang, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Tian, Hui,Luo, Kan,Qiu, Nianxiang,et al. First-principles studies on behaviors of He impurities in d-MAX phase Zr3Al3C5[J]. JOURNAL OF NUCLEAR MATERIALS,2021,544. |
| APA | Tian, Hui.,Luo, Kan.,Qiu, Nianxiang.,Li, Quanjun.,Zhang, Jian.,...&Liu, Bingbing.(2021).First-principles studies on behaviors of He impurities in d-MAX phase Zr3Al3C5.JOURNAL OF NUCLEAR MATERIALS,544. |
| MLA | Tian, Hui,et al."First-principles studies on behaviors of He impurities in d-MAX phase Zr3Al3C5".JOURNAL OF NUCLEAR MATERIALS 544(2021). |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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