Migration behavior of tellurium in bcc iron against typical alloying elements: A first-principles study

doi:10.1016/j.commatsci.2020.109571

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	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
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2020
卷号	181 页码:-
关键词	INITIO MOLECULAR-DYNAMICS SOLVENT SELF-DIFFUSION AB-INITIO ALPHA-IRON FE VACANCIES NICKEL ENERGY DIFFUSIVITIES TRANSITION
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2020.109571
文献子类	期刊论文
英文摘要	The 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.
语种	英语
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/33011]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
作者单位	1.Changzhou Inst Technol, Changzhou 213032, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 4.Chinese Acad Sci, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China 5.Chinese Acad Sci, Shanghai Adv Res Inst, Shanghai Synchrotron Radiat Facil, Shanghai 201800, Peoples R China 6.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
推荐引用方式 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):-.