Exploring the impacts of Li and He impurities in a tungsten matrix: A First-Principles study
文献类型：期刊论文
| 作者 | Liang, Jia-Cheng2,3; Yang, Chuan-Lu1,4; Wang, Xue-Lin2,3 |
| 刊名 | NUCLEAR MATERIALS AND ENERGY
 |
| 出版日期 | 2024-06-01 |
| 卷号 | 39页码:101632 |
| 关键词 | Plasma -facing materials Impurity Self -trapping Mechanical properties First -principles |
| DOI | 10.1016/j.nme.2024.101632 |
| 产权排序 | 3 |
| 英文摘要 | The liquid Li coating on the plasma-facing materials (PFM) has been suggested and implemented as a viable and efficient solution to overcome the damage of plasma on PFM in Tokamak devices. However, the internal mechanisms and impacts of tungsten-based PFM are not yet fully understood. Here, we demonstrate the effects of the impurities with multiple Li atoms, the co-doped Li and He atoms, and the self-trapping induced by the He8/ He12 and LiHe8/LiHe12 clusters on the mechanical properties and melting point of W, with the aid of the optimized structures, the formation energies, the charge density distribution, and the density of states obtained by the first-principles calculations. The bulk, shear, and Young moduli, together with the anisotropy factor and Poisson ratio, are calculated for each structure by using the calculated elastic coefficients to understand the effects of impurities on the mechanical properties of W. The results show that the substitutional site in the W matrix is more likely to be occupied by a single Li impurity atom and the impurity He atoms prefer the octahedral interstitial, at the same time, the additional Li impurity atoms are more likely to be located at tetrahedral interstitial sites. The charge density distributions and density of states exhibit that the bond energies involving the highly doped Li or He atoms decrease, which leads to a substantial decrease of elastic coefficients and then obviously reduces the melting points, and the shear and Young moduli, although the impurity of single Li and the self-trapping of the single He8/He12/LiHe8/LiHe12 clusters can maintain these physical quantities as PFM. It implies that the impurity concentration of Li or Li-He in the W matrix should be strictly controlled in the PFM application. Therefore, the present investigations can provide a helpful guide for developing PFM with tungsten. |
| WOS关键词 | MELTING-TEMPERATURE ; ELASTIC PROPERTIES ; DIFFUSION ; LITHIUM ; HELIUM ; CRYSTALS ; POINTS |
| 资助项目 | National Neutral Science Foundation of China[12175125] ; National Neutral Science Foundation of China[12374232] ; Xinjiang Tianchi Talent Program (2023) |
| WOS研究方向 | Nuclear Science & Technology |
| 语种 | 英语 |
| WOS记录号 | WOS:001206248000001 |
| 出版者 | ELSEVIER |
| 资助机构 | National Neutral Science Foundation of China ; Xinjiang Tianchi Talent Program (2023) |
| 源URL | [http://ir.xao.ac.cn/handle/45760611-7/6470]  |
| 专题 | 研究单元未命名 |
| 通讯作者 | Yang, Chuan-Lu; Wang, Xue-Lin |
| 作者单位 | 1.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China 2.Shandong Univ, Inst Frontier & Interdisciplinary Sci, Qingdao 266237, Peoples R China 3.Shandong Univ, Key Lab Particle Phys & Particle Irradiat MOE, Qingdao 266237, Peoples R China 4.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liang, Jia-Cheng,Yang, Chuan-Lu,Wang, Xue-Lin. Exploring the impacts of Li and He impurities in a tungsten matrix: A First-Principles study[J]. NUCLEAR MATERIALS AND ENERGY,2024,39:101632. |
| APA | Liang, Jia-Cheng,Yang, Chuan-Lu,&Wang, Xue-Lin.(2024).Exploring the impacts of Li and He impurities in a tungsten matrix: A First-Principles study.NUCLEAR MATERIALS AND ENERGY,39,101632. |
| MLA | Liang, Jia-Cheng,et al."Exploring the impacts of Li and He impurities in a tungsten matrix: A First-Principles study".NUCLEAR MATERIALS AND ENERGY 39(2024):101632. |
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来源：新疆天文台
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