Insight into interface cohesion and impurity-induced embrittlement in carbide dispersion strengthen tungsten from first principles

doi:10.1016/j.jnucmat.2020.152223

	Insight into interface cohesion and impurity-induced embrittlement in carbide dispersion strengthen tungsten from first principles
	Wu, Xuebang 3; Zhang, Xu 2,3; Xie, Z. M.3; Li, Xiangyan 3; Miranda, C. R.1; Liu, C. S.3
刊名	JOURNAL OF NUCLEAR MATERIALS
	2020-09-01
卷号	538
关键词	Interfaces Cohesion Interfacial segregation Tungsten First-principles calculations
ISSN号	0022-3115
DOI	10.1016/j.jnucmat.2020.152223
通讯作者	Wu, Xuebang(xbwu@issp.ac.cn) ; Liu, C. S.(csliu@issp.ac.cn)
英文摘要	The fundamental understanding of interface properties is crucial in materials design and lifetime predictions. In this work, the stability, adhesion and impurity-induced embrittlement of interfaces between tungsten (W) and transition metal carbides (TMC = ZrC, TiC, TaC, HfC, MoC, and VC) have been investigated by first-principles calculations. For all the systems, the coherent W (100)-TMC(100) interfaces show better stability with lower interface energies than the semi-coherent W (110)-TMC(100) ones. The impurities hydrogen, helium, oxygen, and nitrogen tend to segregate to the coherent interfaces and act as strong embrittlers. Furthermore, the interface could provide a low-barrier channel to facilitate hydrogen and helium transport. The present work provides key mechanistic insights towards interpreting recent experimental studies of the interface structure and the hydrogen isotope retention in W-ZrC, W-TiC, and W-TaC materials under irradiation and guides the preparation of future W-based materials with good resistance to irradiation damage. (c) 2020 Elsevier B.V. All rights reserved.
资助项目	National Key Research and Development Program of China[2017YFE0302400] ; National Key Research and Development Program of China[2017YFA0402800] ; National Natural Science Foundation of China[11735015] ; National Natural Science Foundation of China[51871207] ; National Natural Science Foundation of China[11575229] ; National Natural Science Foundation of China[U1832206] ; Anhui Provincial Natural Science Foundation[1908085J17] ; Brazilian Ministry of Science and Technology
WOS关键词	AB-INITIO ; MECHANICAL-PROPERTIES ; 1ST-PRINCIPLES ; HYDROGEN ; DIFFUSION ; HELIUM ; ALLOYS ; ENERGY ; MICROSTRUCTURE ; SEGREGATION
WOS研究方向	Materials Science ; Nuclear Science & Technology
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000559777900012
资助机构	National Key Research and Development Program of China ; National Natural Science Foundation of China ; Anhui Provincial Natural Science Foundation ; Brazilian Ministry of Science and Technology
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/70701]
专题	中国科学院合肥物质科学研究院
通讯作者	Wu, Xuebang; Liu, C. S.
作者单位	1.Univ Sao Paulo, Inst Fis, CP 66318, BR-05315970 Sao Paulo, SP, Brazil 2.Univ Sci & Technol China, Hefei 230036, Peoples R China 3.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China
推荐引用方式 GB/T 7714	Wu, Xuebang,Zhang, Xu,Xie, Z. M.,et al. Insight into interface cohesion and impurity-induced embrittlement in carbide dispersion strengthen tungsten from first principles[J]. JOURNAL OF NUCLEAR MATERIALS,2020,538.
APA	Wu, Xuebang,Zhang, Xu,Xie, Z. M.,Li, Xiangyan,Miranda, C. R.,&Liu, C. S..(2020).Insight into interface cohesion and impurity-induced embrittlement in carbide dispersion strengthen tungsten from first principles.JOURNAL OF NUCLEAR MATERIALS,538.
MLA	Wu, Xuebang,et al."Insight into interface cohesion and impurity-induced embrittlement in carbide dispersion strengthen tungsten from first principles".JOURNAL OF NUCLEAR MATERIALS 538(2020).