The vacancy-mediated diffusion of transition metal solutes in tungsten: Atomic Kinetic Monte Carlo simulations
文献类型：期刊论文
| 作者 | Wang, Rui4,5; Jing, Shui-Qing4,5; Chen, L.4,5 ; Hou, Jie2; Xie, Z. M.3; Cao, Qilong1; Kong, Xiang-Shan4,5
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| 刊名 | JOURNAL OF NUCLEAR MATERIALS
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| 出版日期 | 2025 |
| 卷号 | 603 |
| 关键词 | Tungsten Transition metal solute Transport coefficients Vacancy drag Radiation-induced segregation |
| ISSN号 | 0022-3115 |
| DOI | 10.1016/j.jnucmat.2024.155394 |
| 通讯作者 | Kong, Xiang-Shan(xskong@sdu.edu.cn) |
| 英文摘要 | The kinetic coupling between vacancy flux and solute flux is crucial for comprehending and forecasting the microstructural evolution of tungsten-based alloys under irradiation. We utilized the Atomic Kinetic Monte Carlo (AKMC) method to systematically explore the vacancy-mediated diffusion of transition metal (TM) solutes in tungsten. The diffusion and transport coefficients of TM solutes were obtained and then used to identify the occurrence of vacancy drag and solute-segregation tendencies. Our findings indicate that TM solutes exhibit faster diffusion rates than tungsten self-diffusion. Ti, V, Nb, Mo, and Ta do not experience vacancy drag, whereas for other TM solutes, vacancy drag is the primary vacancy-mediated diffusion mechanism at low temperatures, transitioning to the inverse Kirkendall mechanism at high temperatures. Moreover, their transition temperatures were determined, showing a parabolic trend in each TM series with peaks observed at Co, Rh, and Pt for the 3d, 4d, and 5d series, respectively. In the temperature range investigated here (600.3000 K), Ti, Zr, Hf, V, Nb, Ta, and Mo exhibit depletion at vacancy sinks, while other TM solutes enrich at vacancy sinks due to vacancy drag at low temperatures but deplete because of the inverse Kirkendall effect as temperature increases. Additionally, our AKMC results confirmed that, for the solute-vacancy interactions, purely attractive and repulsive interactions lead to the vacancy drag and inverse Kirkendall effect, respectively. While for the complex case, involving both attraction and repulsion, the first-nearest-neighbor (1nn) attraction plays a crucial role in enabling solute diffusion via vacancy drag. Even with a strong 2nn repulsion, the solute can still diffuse through vacancy drag, provided there is a 1nn attraction. |
| WOS关键词 | RADIATION-INDUCED SEGREGATION ; VOLUME DIFFUSION ; SELF-DIFFUSION ; INDUCED PRECIPITATION ; IMPURITY DIFFUSION ; W-RE ; 1ST-PRINCIPLES ; IRRADIATION ; RHENIUM ; ALLOYS |
| 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] |
| WOS研究方向 | Materials Science ; Nuclear Science & Technology |
| 语种 | 英语 |
| WOS记录号 | WOS:001312171600001 |
| 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 |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/135263]  |
| 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.Yibin Univ, Fac Sci, Yibin 64400, Peoples R China 2.Hunan Univ, Coll Mat Sci & Engn, Changsha 410082, Peoples R China 3.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, POB 1129, Hefei 230031, Peoples R China 4.Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Shandong, Peoples R China 5.Shandong Univ, State key Lab Adv Equipment & Technol Met Forming, Jinan 250061, Shandong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Rui,Jing, Shui-Qing,Chen, L.,et al. The vacancy-mediated diffusion of transition metal solutes in tungsten: Atomic Kinetic Monte Carlo simulations[J]. JOURNAL OF NUCLEAR MATERIALS,2025,603. |
| APA | Wang, Rui.,Jing, Shui-Qing.,Chen, L..,Hou, Jie.,Xie, Z. M..,...&Kong, Xiang-Shan.(2025).The vacancy-mediated diffusion of transition metal solutes in tungsten: Atomic Kinetic Monte Carlo simulations.JOURNAL OF NUCLEAR MATERIALS,603. |
| MLA | Wang, Rui,et al."The vacancy-mediated diffusion of transition metal solutes in tungsten: Atomic Kinetic Monte Carlo simulations".JOURNAL OF NUCLEAR MATERIALS 603(2025). |
入库方式： OAI收割
来源：合肥物质科学研究院
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