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

文献类型：期刊论文

作者Zhang, Pengbo2; Li, Yonggang3; Zhao, Jijun1
刊名JOURNAL OF NUCLEAR MATERIALS
出版日期2020-09-01
卷号538
关键词Metals Di-vacancy formation energy Vacancy binding energy Irradiation performance First-principles calculations
ISSN号0022-3115
DOI10.1016/j.jnucmat.2020.152253
通讯作者Zhang, Pengbo(zhangpb@dlmu.edu.cn) ; Li, Yonggang(ygli@theory.issp.ac.cn)
英文摘要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.
WOS关键词VACANCY-FORMATION ENERGIES ; SELF-DIFFUSION ; POSITRON-ANNIHILATION ; BINDING-ENERGY ; TRANSITION ; DEFECTS ; INTERSTITIALS ; CHALLENGES ; METALS ; FCC
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]
WOS研究方向Materials Science ; Nuclear Science & Technology
语种英语
WOS记录号WOS:000559777400003
出版者ELSEVIER
资助机构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
源URL[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 Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China
2.Dalian Maritime Univ, Dept Phys, Dalian 116026, 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		 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).

入库方式： OAI收割

来源：合肥物质科学研究院

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