First-principles study of the interaction of nitrogen with transition metal solutes in tungsten
文献类型：期刊论文
| 作者 | He, Kang-Ni1; Jing, Shui-Qing1; Zhang, Yuan-Ye1; Chen, L.1 ; Xie, Z. M.2; Kong, Xiang-Shan1
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| 刊名 | JOURNAL OF NUCLEAR MATERIALS
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| 出版日期 | 2024-08-01 |
| 卷号 | 596 |
| 关键词 | Tungsten Nitrogen Transition metal solutes Interaction First-principles calculations |
| ISSN号 | 0022-3115 |
| DOI | 10.1016/j.jnucmat.2024.155118 |
| 通讯作者 | Kong, Xiang-Shan(xskong@sdu.edu.cn) |
| 英文摘要 | The choice of tungsten (W) as the plasma-facing material requires seeding impurities into the edge plasma for radiative cooling, and gaseous nitrogen (N) is one of the most likely impurities to be used for this purpose. In this work, first-principles calculations related to the interactions between N and transition metal (TM) solutes were performed. The interactions between the TM solutes and N are predominantly attractive and very localized. Specifically, the 3d solutes exhibit a stronger attraction to N than the 4d and 5d solutes. Consequently, most TM solutes can alter the N distribution, promoting the N aggregation within their neighboring shells, and impeding the N diffusion. Moreover, this effect is more conspicuous in the 3d solutes related to the 4d and 5d solutes. In the Sol-Vac-N complexes, the vacancy assumes a predominant role. Most TM solutes diminish the capability of vacancies to capture N. The exception arises in Ti, V, Zr, Nb, Hf, and Ta, where these solutes enhance the vacancies' ability to capture N. Further investigation revealed that, for Ti, V, Zr, Hf, Ta, and Os, the capacity of Sol-N pairs to adsorb the additional N and solute atoms is significant. As a result, it can be speculated that the Sol-N pairs for these solutes might continue to adsorb additional N and solute atoms, eventually evolving into nitrides. However, for the primary transmutation product Re, the capacity of Sol-N pairs to adsorb additional Re atoms is negligible. Therefore, it is inferred that the formation of Re nitride is rather unlikely during W's service life as plasma-facing materials. |
| WOS关键词 | TOTAL-ENERGY CALCULATIONS ; PLASMA-FACING MATERIALS ; MECHANICAL-PROPERTIES ; 1ST PRINCIPLES ; DIFFUSION ; CARBON ; IRRADIATION ; RETENTION ; COATINGS ; HYDROGEN |
| 资助项目 | National Key R & D Program of China[2019YFE03110200] ; National Natural Science Foundation of China[52071190] ; Shandong Provincial Natural Science Foundation[ZR2021YQ34] ; Key Research and Development Program of Shandong Province[2021ZLGX01] ; Hefei Advanced Computing Center |
| WOS研究方向 | Materials Science ; Nuclear Science & Technology |
| 语种 | 英语 |
| WOS记录号 | WOS:001263476800001 |
| 出版者 | ELSEVIER |
| 资助机构 | National Key R & D Program of China ; National Natural Science Foundation of China ; Shandong Provincial Natural Science Foundation ; Key Research and Development Program of Shandong Province ; Hefei Advanced Computing Center |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/136686]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Kong, Xiang-Shan |
| 作者单位 | 1.Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Shandong, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, POB 1129, Hefei 230031, Peoples R China |
| 推荐引用方式 GB/T 7714 | He, Kang-Ni,Jing, Shui-Qing,Zhang, Yuan-Ye,et al. First-principles study of the interaction of nitrogen with transition metal solutes in tungsten[J]. JOURNAL OF NUCLEAR MATERIALS,2024,596. |
| APA | He, Kang-Ni,Jing, Shui-Qing,Zhang, Yuan-Ye,Chen, L.,Xie, Z. M.,&Kong, Xiang-Shan.(2024).First-principles study of the interaction of nitrogen with transition metal solutes in tungsten.JOURNAL OF NUCLEAR MATERIALS,596. |
| MLA | He, Kang-Ni,et al."First-principles study of the interaction of nitrogen with transition metal solutes in tungsten".JOURNAL OF NUCLEAR MATERIALS 596(2024). |
入库方式： OAI收割
来源：合肥物质科学研究院
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