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Point defect induced segregation of alloying solutes in alpha-Fe

文献类型：期刊论文

作者You, Yu-Wei1; Zhang, Yange1; Li, Xiangyan1; Xu, Yichun1; Liu, C. S.1; Chen, J. L.2; Luo, G. -N.2
刊名JOURNAL OF NUCLEAR MATERIALS
出版日期2016-10-01
卷号479期号:无页码:11-18
DOI10.1016/j.jnucmat.2016.06.045
文献子类Article
英文摘要Segregation of alloying solute toward clusters and precipitates can result in hardening and embrittlement of ferritic and ferritic/martensitic steels in aging nuclear power plants. Thus, it is essential to study the segregation of solute in alpha-Fe. In this study, the segregation of eight kinds of alloying solutes (Al, Si, P, S, Ga, Ge, As, Se) in defect-free system and at vacancy, divacancy, and self-interstitial atom in alpha-Fe has been systematically studied by first-principles calculations. We find that it is energetically favorable for multiple solute S or Se atoms to segregate in defect-free system to form solute clusters, whereas it is very difficult for the other solute atoms to form the similar clusters. With the presence of vacancy and divacancy, the segregation of all the solutes are significantly promoted to form vacancy-solute and divacancy-solute clusters. The divacancy-solute cluster is more stable than the vacancy-solute cluster. The most-stable self-interstitial atom < 110 > dumbbell is also found to tightly bind with multiple solute atoms. The < 110 >-S is even more stable than divacancy-S cluster. Meanwhile, the law of mass action is employed to predict the concentration evolution of vacancy-Si, vacancy-P, and vacancy-S clusters versus temperature and vacancy concentration. (C) 2016 Elsevier B.V. All rights reserved.
WOS关键词PRESSURE-VESSEL STEELS ; AB-INITIO CALCULATIONS ; INTERSTITIALS ; EVOLUTION ; METALS ; IRON
WOS研究方向Materials Science ; Nuclear Science & Technology ; Mining & Mineral Processing
语种英语
WOS记录号WOS:000383552200002
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(11405202 ; National Natural Science Foundation of China(11405202 ; National Natural Science Foundation of China(11405202 ; National Natural Science Foundation of China(11405202 ; National Natural Science Foundation of China(11405202 ; National Natural Science Foundation of China(11405202 ; National Natural Science Foundation of China(11405202 ; National Natural Science Foundation of China(11405202 ; 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 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11475214) ; 11475214) ; 11475214) ; 11475214) ; 11475214) ; 11475214) ; 11475214) ; 11475214) ; 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(11405202 ; National Natural Science Foundation of China(11405202 ; National Natural Science Foundation of China(11405202 ; National Natural Science Foundation of China(11405202 ; National Natural Science Foundation of China(11405202 ; National Natural Science Foundation of China(11405202 ; National Natural Science Foundation of China(11405202 ; National Natural Science Foundation of China(11405202 ; 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 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11375231 ; 11475214) ; 11475214) ; 11475214) ; 11475214) ; 11475214) ; 11475214) ; 11475214) ; 11475214)
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/30241]  
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.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China
推荐引用方式
GB/T 7714		 You, Yu-Wei,Zhang, Yange,Li, Xiangyan,et al. Point defect induced segregation of alloying solutes in alpha-Fe[J]. JOURNAL OF NUCLEAR MATERIALS,2016,479(无):11-18.
APA You, Yu-Wei.,Zhang, Yange.,Li, Xiangyan.,Xu, Yichun.,Liu, C. S..,...&Luo, G. -N..(2016).Point defect induced segregation of alloying solutes in alpha-Fe.JOURNAL OF NUCLEAR MATERIALS,479(无),11-18.
MLA You, Yu-Wei,et al."Point defect induced segregation of alloying solutes in alpha-Fe".JOURNAL OF NUCLEAR MATERIALS 479.无(2016):11-18.

入库方式： OAI收割

来源：合肥物质科学研究院

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