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Migration behavior of tellurium in bcc iron against typical alloying elements: A first-principles study
Zhang, ZD; Ren, CL; Tan, ML; Yang, YQ; Yin, YR; Wang, CY; Han, H; Huai, P
2020
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume181Pages:-
Subtype期刊论文
AbstractThe migration behavior of fission product tellurium in bcc iron is investigated by using the first-principles method. The tellurium energetically prefers to stay at the substitutional site, and strong attractive interactions between tellurium and monovacancies are found. The more introduced vacancy does not affect their migration barriers significantly. For their diffusivities in iron, it shows that the migration energy barriers of tellurium are highly affected with relatively larger atomic size of tellurium and strong binding with vacancy. Tellurium exhibits relatively higher diffusivity when compared to that of iron self-diffusion and common alloying elements in stainless steels (e.g. Cr, Mo, Nb, Ti, Al, Co, Cu, Mn, Ni, and W). This study can provide theoretical guidance to understand the vacancy-assisted lattice diffusion mechanisms for tellurium as well as typical alloy elements in iron.
KeywordINITIO MOLECULAR-DYNAMICS SOLVENT SELF-DIFFUSION AB-INITIO ALPHA-IRON FE VACANCIES NICKEL ENERGY DIFFUSIVITIES TRANSITION
DOI10.1016/j.commatsci.2020.109571
Indexed BySCI ; EI
Language英语
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/33011
Collection中科院上海应用物理研究所2011-2020年
Affiliation1.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China
4.Chinese Acad Sci, Shanghai Adv Res Inst, Shanghai Synchrotron Radiat Facil, Shanghai 201800, Peoples R China
5.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
6.Changzhou Inst Technol, Changzhou 213032, Peoples R China
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GB/T 7714
Zhang, ZD,Ren, CL,Tan, ML,et al. Migration behavior of tellurium in bcc iron against typical alloying elements: A first-principles study[J]. COMPUTATIONAL MATERIALS SCIENCE,2020,181:-.
APA Zhang, ZD.,Ren, CL.,Tan, ML.,Yang, YQ.,Yin, YR.,...&Huai, P.(2020).Migration behavior of tellurium in bcc iron against typical alloying elements: A first-principles study.COMPUTATIONAL MATERIALS SCIENCE,181,-.
MLA Zhang, ZD,et al."Migration behavior of tellurium in bcc iron against typical alloying elements: A first-principles study".COMPUTATIONAL MATERIALS SCIENCE 181(2020):-.
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