Radiation damage accumulation mechanisms at iron grain boundaries revealed by coupled atomic and coarse-grained simulations via the parameter-passing and structural feedback

doi:10.1016/j.jnucmat.2022.154092

	Radiation damage accumulation mechanisms at iron grain boundaries revealed by coupled atomic and coarse-grained simulations via the parameter-passing and structural feedback
	Li, Xiangyan 2; Li, Xiaolin 1,2; Zhang, Yange 2; Xu, Yichun 2; Wu, Xuebang 2; Wang, Xianping 2; Liu, C. S.2; Fang, Q. F.2
刊名	JOURNAL OF NUCLEAR MATERIALS
	2022-12-15
卷号	572
关键词	Grain boundary Multiscale simulation Structural relaxation Defects clusters
ISSN号	0022-3115
DOI	10.1016/j.jnucmat.2022.154092
通讯作者	Li, Xiangyan(xiangyanli@issp.ac.cn) ; Wu, Xuebang(xbwu@issp.ac.cn)
英文摘要	Nano-crystalline metals (NCs) exhibit radiation-tolerance due to the sink of grain boundaries (GBs) for radiation-induced defects such as self-interstitial atoms (SIAs) and vacancies (Vs). However, the relevant mechanisms for the radiation damage accumulation and GB structural relaxation under high radiation field in NCs are still not well understood. By combining coarse-grained and atomistic simulations, we proposed an iterative method to investigate the evolution of the microstructure and SIA/V-GB interac-tion under cumulative irradiation in NC iron. The SIA overloaded effect was revealed in iron GBs when subjected to irradiation at a high radiation dose rate and/or low temperature. With the SIAs accumu-lated at the GB, the new GB phase was formed and then a critical concentration of the SIAs at the GB transited to a small quantity of the Vs during the GB structural recovery, accompanied by the lo-cal GB motion. Consequently, the GB's role for Vs nearby alternated between the trapping and anni-hilation center with radiation dose. Alternatively, the GB with relatively low defect formation energy developed to a disordered structure after trapping abundant SIAs. The GB response pattern to cumu-lative irradiation is related to the SIA formation energy at the GB or the GB thermal stability, which is well manifested in the cumulative distribution function of the defects formation energy and its en-ergy level density. At a high temperature, the SIA was found to be clustered at the GB in the form of planar configurations with unique energetics that cannot be described by the capillary law. The present work reveals a dynamic healing picture for radiation damage near the GB under cumulative irradiation.(c) 2022 Elsevier B.V. All rights reserved.
资助项目	National Key Research and Development Program of China[2022YFE03110000] ; National Key Research and Development Program of China[2018YFE0308102] ; National Natural Science Foundation of China[12192282] ; National Natural Science Foundation of China[11735015] ; National Natural Science Foundation of China[51871207] ; National Natural Science Foundation of China[52071314] ; National Natural Science Foundation of China[U1967211] ; National Natural Science Foundation of China[52171084] ; National Natural Science Foundation of China[U1832206] ; Foundation of President of Hefei Institutes of Physical Science, Chinese Academy of Sciences[YZJJQY202203]
WOS关键词	INDUCED POINT-DEFECTS ; HE BUBBLE FORMATION ; IN-SITU ; NANOCRYSTALLINE TUNGSTEN ; INTERSTITIAL EMISSION ; MOLECULAR-DYNAMICS ; ION IRRADIATION ; RESISTANCE ; MIGRATION ; ULTRAFINE
WOS研究方向	Materials Science ; Nuclear Science & Technology
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000885268700001
资助机构	National Key Research and Development Program of China ; National Natural Science Foundation of China ; Foundation of President of Hefei Institutes of Physical Science, Chinese Academy of Sciences
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/130405]
专题	中国科学院合肥物质科学研究院
通讯作者	Li, Xiangyan; Wu, Xuebang
作者单位	1.Univ Sci & Technol China, Hefei 230026, Peoples R China 2.Chinese Acad Sci, Key Lab Mat Phys, Inst Solid State Phys, HFIPS, Hefei 230031, Peoples R China
推荐引用方式 GB/T 7714	Li, Xiangyan,Li, Xiaolin,Zhang, Yange,et al. Radiation damage accumulation mechanisms at iron grain boundaries revealed by coupled atomic and coarse-grained simulations via the parameter-passing and structural feedback[J]. JOURNAL OF NUCLEAR MATERIALS,2022,572.
APA	Li, Xiangyan.,Li, Xiaolin.,Zhang, Yange.,Xu, Yichun.,Wu, Xuebang.,...&Fang, Q. F..(2022).Radiation damage accumulation mechanisms at iron grain boundaries revealed by coupled atomic and coarse-grained simulations via the parameter-passing and structural feedback.JOURNAL OF NUCLEAR MATERIALS,572.
MLA	Li, Xiangyan,et al."Radiation damage accumulation mechanisms at iron grain boundaries revealed by coupled atomic and coarse-grained simulations via the parameter-passing and structural feedback".JOURNAL OF NUCLEAR MATERIALS 572(2022).