Structures and energetics of multiple helium atoms in a tungsten monovacancy
文献类型：期刊论文
| 作者 | Song, Chi3; Hou, Jie1; Kong, Xiang-Shan2,4; Chen, L.2 ; Wang, Sake3; Liu, C. S.4
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| 刊名 | JOURNAL OF NUCLEAR MATERIALS
 |
| 出版日期 | 2022-04-01 |
| 卷号 | 561 |
| 关键词 | Helium cluster Vacancy Tungsten Atomistic structure ab initio molecular dynamics |
| ISSN号 | 0022-3115 |
| DOI | 10.1016/j.jnucmat.2022.153577 |
| 通讯作者 | Hou, Jie(jie.hou2@mcgill.ca) ; Kong, Xiang-Shan(xskong@sdu.edu.cn) |
| 英文摘要 | Helium exposure is known to induce severe damages in tungsten materials, which are often linked with the aggregation of helium at vacancies. Yet even for the simplest case of monovacancies, a complete atomistic understanding of helium aggregation is not available, with relevant structures and energetics being largely uncharted and contended. Here, starting with comprehensive ab initio molecular dynamics (AIMD) simulations, we systematically investigated helium aggregation in a tungsten monovacancy (Vac-He-n with n = 1-13), revealed the spatial distribution and correlations for helium atoms. A great number of structures, constructed by manual helium insertion based on empirical knowledge or extracted randomly from the AIMD trajectories, were then examined with density functional theory minimizations to identify the most stable ones. These calculations provide reliable structures and energies for Vac-He-n clusters, thus were used as critical benchmarks to evaluate five commonly used tungsten-helium empirical potentials. This work presents accurate atomistic insights toward helium aggregation in a tungsten monovacancy, offering a reliable reference for selecting interatomic potentials to simulate helium induced damages. (C)& nbsp;2022 Elsevier B.V. All rights reserved. |
| WOS关键词 | INTERATOMIC POTENTIALS ; MOLECULAR-DYNAMICS ; BUBBLE-GROWTH ; TRAP MUTATION ; SIMULATION ; SURFACES ; VACANCY ; GAS ; DFT ; HE |
| 资助项目 | National Key R&D Program of China[2018YFE0308102] ; National Natural Science Foundation of China[52071190] ; National Natural Science Foundation of China[51771185] ; Shandong Provincial Natural Science Foundation[ZR2021YQ34] |
| WOS研究方向 | Materials Science ; Nuclear Science & Technology |
| 语种 | 英语 |
| WOS记录号 | WOS:000790969400003 |
| 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 |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/131513]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Hou, Jie; Kong, Xiang-Shan |
| 作者单位 | 1.McGill Univ, Dept Min & Mat Engn, Montreal, PQ H3A 0C5, Canada 2.Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Shandong, Peoples R China 3.Jinling Inst Technol, Coll Sci, Nanjing 211169, Peoples R China 4.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 |
Song, Chi,Hou, Jie,Kong, Xiang-Shan,et al. Structures and energetics of multiple helium atoms in a tungsten monovacancy [J]. JOURNAL OF NUCLEAR MATERIALS,2022,561. |
| APA |
Song, Chi,Hou, Jie,Kong, Xiang-Shan,Chen, L.,Wang, Sake,&Liu, C. S..(2022). Structures and energetics of multiple helium atoms in a tungsten monovacancy .JOURNAL OF NUCLEAR MATERIALS,561. |
| MLA |
Song, Chi,et al." Structures and energetics of multiple helium atoms in a tungsten monovacancy ".JOURNAL OF NUCLEAR MATERIALS 561(2022). |
入库方式： OAI收割
来源：合肥物质科学研究院
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