Effect of H on the formation of vacancy dislocation loops in alpha-Fe
文献类型：期刊论文
| 作者 | Pan, Xin-Dong2,3; Lu, Tao1; Lyu, Yi-Ming2,3; Xu, Yu-Ping2; Zhou, Hai-Shan2 ; Yang, Zhong-Shi2; Niu, Guo-Jian2; Li, Xiao-Chun2; Gao, Fei4; Luo, Guang-Nan2,3
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| 刊名 | JOURNAL OF NUCLEAR MATERIALS
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| 出版日期 | 2020-12-15 |
| 卷号 | 542 |
| ISSN号 | 0022-3115 |
| 关键词 | Hydrogen alpha-Fe Vacancy cluster Dislocation loop Molecular dynamics |
| DOI | 10.1016/j.jnucmat.2020.152500 |
| 通讯作者 | Pan, Xin-Dong(xindong.pan@ipp.ac.cn) ; Li, Xiao-Chun(xcli@ipp.ac.cn) ; Gao, Fei(gaofeium@umich.edu) |
| 英文摘要 | Genetic algorithm was applied to search the energy minimization configuration of vacancy clusters in alpha-Fe. Molecular statics calculations and dynamics annealing relaxation were employed to calculate the formation and binding energies of vacancies and 3D vacancy or vacancy-hydrogen (H) clusters, as well as 2D vacancy or vacancy-H clusters on (111), (011) and (211) planes. Our calculations show that vacancies prefer to form 3D clusters and vacancy dislocation loops are difficult to form, while vacancy-H clusters prefer to shape into 2D clusters, especially on (211) planes. Since H prefers the directional bonding, a vacancy cluster with H atoms tend to form a vacancy dislocation loop with its slip direction along the < 100 > direction and on the (211) habit plane. Our results are consistent with the experimental observations, and provide a possible mechanism for the formation of vacancy dislocation loops in alpha-Fe. Furthermore, we have also explored how dislocation loops trap self-interstitial atoms, vacancies and H atoms. It is of interest to note that H atoms strongly bound to a < 100 > vacancy dislocation loop, and are able to enhance the ability for the dislocation loop to further trap vacancies and reduce its ability to absorb self-interstitial atoms, thus promoting the growth of the < 100 > vacancy dislocation loops. (C) 2020 Elsevier B.V. All rights reserved. |
| WOS关键词 | GEOMETRY OPTIMIZATION ; DIFFUSION PROPERTIES ; GENETIC-ALGORITHM ; HYDROGEN-ION ; BCC-FE ; IRRADIATION ; BEHAVIOR ; EVOLUTION ; CLUSTERS ; MOBILITY |
| 资助项目 | National MCF Energy RD Program[2018YFE0308102] ; National Natural Science Foundation of China[11975260] ; National Natural Science Foundation of China[11905246] ; National Natural Science Foundation of China[11705232] ; National Natural Science Foundation of China[11705233] ; National Natural Science Foundation of China[11875287] ; National Key Research&Development Program of China[2018YFE0303103] |
| WOS研究方向 | Materials Science ; Nuclear Science & Technology |
| 语种 | 英语 |
| 出版者 | ELSEVIER |
| WOS记录号 | WOS:000583242500045 |
| 资助机构 | National MCF Energy RD Program ; National Natural Science Foundation of China ; National Key Research&Development Program of China |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/105173]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Pan, Xin-Dong; Li, Xiao-Chun; Gao, Fei |
| 作者单位 | 1.Beijing Aviat Meteorol Inst, Beijing 100085, Peoples R China 2.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Anhui, Peoples R China 3.Univ Sci & Technol China, Sci Isl Branch Grad, Hefei 230026, Anhui, Peoples R China 4.Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA |
| 推荐引用方式 GB/T 7714 | Pan, Xin-Dong,Lu, Tao,Lyu, Yi-Ming,et al. Effect of H on the formation of vacancy dislocation loops in alpha-Fe[J]. JOURNAL OF NUCLEAR MATERIALS,2020,542. |
| APA | Pan, Xin-Dong.,Lu, Tao.,Lyu, Yi-Ming.,Xu, Yu-Ping.,Zhou, Hai-Shan.,...&Luo, Guang-Nan.(2020).Effect of H on the formation of vacancy dislocation loops in alpha-Fe.JOURNAL OF NUCLEAR MATERIALS,542. |
| MLA | Pan, Xin-Dong,et al."Effect of H on the formation of vacancy dislocation loops in alpha-Fe".JOURNAL OF NUCLEAR MATERIALS 542(2020). |
入库方式： OAI收割
来源：合肥物质科学研究院
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