Effect of grain boundary atomic density and temperature on < 110 > symmetric tilt grain boundaries in tungsten: An atomistic study

doi:10.1016/j.jnucmat.2022.154198

IMR OpenIR

	Effect of grain boundary atomic density and temperature on < 110 > symmetric tilt grain boundaries in tungsten: An atomistic study
	He, Hong 1,2; Ma, Shangyi 1,3; Wang, Shaoqing 1
通讯作者	Ma, Shangyi(shyma@imr.ac.cn)
	2023-02-01
发表期刊	JOURNAL OF NUCLEAR MATERIALS
ISSN	0022-3115
卷号	574 页码:11
摘要	The grain boundaries (GBs) play an important role in absorbing the point defects (interstitials and va-cancies) generated by irradiation, and thus have significant effects on the resistance of materials to ir-radiation damage. In this work, considering the change of GB atomic density caused by absorbing point defects and irradiation temperature, 19 < 110 > symmetric tilt grain boundaries (STGBs) in tungsten were systematically studied with different GB atomic densities and different temperatures, based on the Molec-ular Dynamics simulations. The GBE difference caused by the change of GB atomic density, AGBE[n], are different for different STGBs. Our calculations show that the STGBs with large AGBE[n] are generally poor sinks for interstitials, while those with small AGBE[n] are generally strong sinks. The STGBs acting as strong sinks are generally those high-angle and high-GBE GBs. High temperature may lead to the forma-tion of GB complexions containing local close-packed hexagonal (HCP) or face-centered cubic (FCC) struc-tures at some special STGBs, which is not only related to the preferred lattice misorientations, but also associated with the symmetry of STGBs. These GB complexion transitions may reduce the GBEs of these special STGBs. Compared with GB atomic density, high temperature may significantly further promote the formation of local HCP or FCC structures at these special STGBs. Furthermore, a new GB structure analysis method based on the stacking of effective interstices was proposed to assess the absorption capacity of the 19 STGBs to interstitials. It was found that the absorption capacity of GBs to interstitials is negatively related to effective interstice density, while positively correlated with effective interstice size. This effec-tive interstice analysis method offers a new way to assess the absorption capacity of GBs to interstitials, which is valuable in materials designing of irradiation resistance. (c) 2022 Elsevier B.V. All rights reserved.
关键词	Grain boundaries Tungsten Grain boundary atomic density Molecular dynamics simulation
资助者	SYNL Basic Frontier & Techno-logical Innovation Re-search Project ; National Key R&D Program of China ; CAS Frontier Science Research Project
DOI	10.1016/j.jnucmat.2022.154198
收录类别	SCI
语种	英语
资助项目	SYNL Basic Frontier & Techno-logical Innovation Re-search Project[L2019R10] ; National Key R&D Program of China[2016YFB0701302] ; CAS Frontier Science Research Project[QYZDJ-SSW-JSC015]
WOS研究方向	Materials Science ; Nuclear Science & Technology
WOS类目	Materials Science, Multidisciplinary ; Nuclear Science & Technology
WOS记录号	WOS:000904426600003
出版者	ELSEVIER
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/175285
专题	中国科学院金属研究所
通讯作者	Ma, Shangyi
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Beijing, Peoples R China
推荐引用方式 GB/T 7714	He, Hong,Ma, Shangyi,Wang, Shaoqing. Effect of grain boundary atomic density and temperature on < 110 > symmetric tilt grain boundaries in tungsten: An atomistic study[J]. JOURNAL OF NUCLEAR MATERIALS,2023,574:11.
APA	He, Hong,Ma, Shangyi,&Wang, Shaoqing.(2023).Effect of grain boundary atomic density and temperature on < 110 > symmetric tilt grain boundaries in tungsten: An atomistic study.JOURNAL OF NUCLEAR MATERIALS,574,11.
MLA	He, Hong,et al."Effect of grain boundary atomic density and temperature on < 110 > symmetric tilt grain boundaries in tungsten: An atomistic study".JOURNAL OF NUCLEAR MATERIALS 574(2023):11.