Materials selection for nuclear applications in view of divacancy energies by comprehensive first-principles calculations

doi:10.1016/j.jnucmat.2020.152253

HFCAS OpenIR

	Materials selection for nuclear applications in view of divacancy energies by comprehensive first-principles calculations
	Zhang, Pengbo 1; Li, Yonggang2 ; Zhao, Jijun 3
	2020-09-01
发表期刊	JOURNAL OF NUCLEAR MATERIALS
ISSN	0022-3115
通讯作者	Zhang, Pengbo(zhangpb@dlmu.edu.cn) ; Li, Yonggang(ygli@theory.issp.ac.cn)
摘要	We investigated formation and binding energies of di-vacancy in 51 type pure metals with bcc, fcc, and hcp structures to understand the clustering and dissolution of vacancies in metals by means of a comprehensive first-principles study. First, mono-and di-vacancy formation energies as the first (1nn) and second (2nn) nearest neighbor were compared using three typical functionals. Comparing with other Groups, the formation energies of mono-and di-vacancy reach the maximum in Group VI metals whose d-band is half filled. The interaction between two vacancies is attractive in most metals and the energy difference between the 1nn and 2nn configurations is obvious. We predicted the relationships of divacancy formation energy with melting temperature and cohesive energy and discussed vacancy clustering and void formation in metals by the binding energy and dissolution energy of vacancies and their clusters. The present work provides the fundamental data of di-vacancy in metals and a theoretical guideline for nuclear materials selection and design. (C) 2020 Elsevier B.V. All rights reserved.
关键词	Metals Di-vacancy formation energy Vacancy binding energy Irradiation performance First-principles calculations
DOI	10.1016/j.jnucmat.2020.152253
关键词[WOS]	VACANCY-FORMATION ENERGIES ; SELF-DIFFUSION ; POSITRON-ANNIHILATION ; BINDING-ENERGY ; TRANSITION ; DEFECTS ; INTERSTITIALS ; CHALLENGES ; METALS ; FCC
收录类别	SCI
语种	英语
资助项目	Liaoning Province Natural Science Fund Project of China[20180510053] ; Fundamental Research Funds for the Central Universities in China[3132019185] ; Fundamental Research Funds for the Central Universities in China[3132020178] ; National Natural Science Foundation of China[11775254] ; National Natural Science Foundation of China[11975018] ; National Magnetic Confinement Fusion Energy Research Project[2018YEF0308100] ; Youth Innovation Promotion Association of CAS[2016386]
项目资助者	Liaoning Province Natural Science Fund Project of China ; Fundamental Research Funds for the Central Universities in China ; National Natural Science Foundation of China ; National Magnetic Confinement Fusion Energy Research Project ; Youth Innovation Promotion Association of CAS
WOS研究方向	Materials Science ; Nuclear Science & Technology
WOS类目	Materials Science, Multidisciplinary ; Nuclear Science & Technology
WOS记录号	WOS:000559777400003
出版者	ELSEVIER
引用统计	被引频次：5[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.hfcas.ac.cn:8080/handle/334002/70741
专题	中国科学院合肥物质科学研究院
通讯作者	Zhang, Pengbo; Li, Yonggang
作者单位	1.Dalian Maritime Univ, Dept Phys, Dalian 116026, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 3.Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Pengbo,Li, Yonggang,Zhao, Jijun. Materials selection for nuclear applications in view of divacancy energies by comprehensive first-principles calculations[J]. JOURNAL OF NUCLEAR MATERIALS,2020,538.
APA	Zhang, Pengbo,Li, Yonggang,&Zhao, Jijun.(2020).Materials selection for nuclear applications in view of divacancy energies by comprehensive first-principles calculations.JOURNAL OF NUCLEAR MATERIALS,538.
MLA	Zhang, Pengbo,et al."Materials selection for nuclear applications in view of divacancy energies by comprehensive first-principles calculations".JOURNAL OF NUCLEAR MATERIALS 538(2020).