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	Electronic origin of strain effects on solute stabilities in iron
	Liu, Wei1; Li, Xiangyan1; Xu, Yichun1; Liu, C. S.1; Liang, Yunfeng1,2
刊名	JOURNAL OF APPLIED PHYSICS
	2016-08-21
卷号	120期号:7页码:075902
DOI	10.1063/1.4961318
文献子类	Article
英文摘要	Nonuniform strain fields might induce the segregation of alloying solutes and ultimately lead to the mechanical performance degradation of body-centered-cubic (bcc) Fe based steels serving in extreme environments, which is worthy of investigation. In this paper, two typical volume-conserving strains, shear strain (SS) and normal strain (NS), are proposed to investigate the strain effects on solute stabilities in bcc iron by first-principles calculations. For solutes in each transition metal group, the calculated substitution energy change due to SS exhibits a linear dependence on the valence d radius of the solutes, and the slope decreases in an exponential manner as a function of the absolute difference between the Watson's electronegativity of iron and the averaged value of each transition metal group. This regularity is attributed to the Pauli repulsion between the solutes and the nearest neighboring Fe ions modulated by the hybridization of valence d bands and concluded to be originated from the characteristics of valence d bonding between the transition-metal solutes and Fe ions under SS. For main-group and post transition-metal solutes, the considerable drop of substitution energy change due to NS is concluded to be originated from the low-energy side shift of the widened valence s and p bands of the solutes. Our results indicate that the stabilities of substitutional solutes in iron under volume-conserving strain directly correlate with the intrinsic properties of the alloying elements, such as the valence d radius and occupancy, having or not having valence s and p bands. Published by AIP Publishing.
WOS关键词	TRANSITION-METAL ALLOYS ; GENERALIZED GRADIENT APPROXIMATION ; FE-CR ALLOYS ; IRRADIATION ; STEELS ; PRECIPITATION ; BEHAVIORS ; DEFECTS ; ENERGY
WOS研究方向	Physics
语种	英语
WOS记录号	WOS:000383788300039
资助机构	National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Natural Science Foundation of China(51571187 ; National Natural Science Foundation of China(51571187 ; National Natural Science Foundation of China(51571187 ; National Natural Science Foundation of China(51571187 ; National Natural Science Foundation of China(51571187 ; National Natural Science Foundation of China(51571187 ; National Natural Science Foundation of China(51571187 ; National Natural Science Foundation of China(51571187 ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; 11475214 ; 11475214 ; 11475214 ; 11475214 ; 11475214 ; 11475214 ; 11475214 ; 11475214 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11505214 ; 11505214 ; 11505214 ; 11505214 ; 11505214 ; 11505214 ; 11505214 ; 11505214 ; 11505215) ; 11505215) ; 11505215) ; 11505215) ; 11505215) ; 11505215) ; 11505215) ; 11505215) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Natural Science Foundation of China(51571187 ; National Natural Science Foundation of China(51571187 ; National Natural Science Foundation of China(51571187 ; National Natural Science Foundation of China(51571187 ; National Natural Science Foundation of China(51571187 ; National Natural Science Foundation of China(51571187 ; National Natural Science Foundation of China(51571187 ; National Natural Science Foundation of China(51571187 ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; 11475214 ; 11475214 ; 11475214 ; 11475214 ; 11475214 ; 11475214 ; 11475214 ; 11475214 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11505214 ; 11505214 ; 11505214 ; 11505214 ; 11505214 ; 11505214 ; 11505214 ; 11505214 ; 11505215) ; 11505215) ; 11505215) ; 11505215) ; 11505215) ; 11505215) ; 11505215) ; 11505215)
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/22057]
专题	合肥物质科学研究院_中科院固体物理研究所
作者单位	1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, POB 1129, Hefei 230031, Peoples R China 2.Kyoto Univ, Environm & Resource Syst Engn, Kyoto 6158540, Japan
推荐引用方式 GB/T 7714	Liu, Wei,Li, Xiangyan,Xu, Yichun,et al. Electronic origin of strain effects on solute stabilities in iron[J]. JOURNAL OF APPLIED PHYSICS,2016,120(7):075902.
APA	Liu, Wei,Li, Xiangyan,Xu, Yichun,Liu, C. S.,&Liang, Yunfeng.(2016).Electronic origin of strain effects on solute stabilities in iron.JOURNAL OF APPLIED PHYSICS,120(7),075902.
MLA	Liu, Wei,et al."Electronic origin of strain effects on solute stabilities in iron".JOURNAL OF APPLIED PHYSICS 120.7(2016):075902.

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