The critical role of Si doping in enhancing the stability of M6C carbides

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	The critical role of Si doping in enhancing the stability of M6C carbides
	Jiang, Li; Ye, Xiang-Xi; Wang, Zhi-Qiang; Yu, Cun; Dong, Jia-Sheng; Xie, RuoBing; Li, Zhi-Jun; Yan, Long; Sham, Tsun-Kong; Zhou, Xing-Tai
刊名	ELSEVIER SCIENCE SA
	2017-12-25
卷号	728 页码:917-926
关键词	Si Doping M6c Carbides Stability Si K-edge Xanes First-principles Calculations
ISSN号	0925-8388
英文摘要	M6C carbides are one of the most common second phases in high speed steels and superalloys, and also an alternative catalytic materials for energy applications. Although the influences of Si doping on the stability of M6C carbides have been frequently observed in different alloys, the atomic-scale mechanism of which remains poorly understood. Here we obtain the Ni3Mo3C-type M6C carbides in GH3535 alloys and evaluate the dependence of their structure and composition on Si contents. Combining high-energy synchrotron X-ray diffraction and first-principle calculations, Si atoms are found to preferentially occupy Ni (16d) sites in Ni3Mo3C structure. The electronic structures and Si K-edge x-ray absorption near edge structures demonstrate the band hybridization and charge transfer between Si atoms and the nearest-neighbor Ni (32e) and Mo (48f) atoms in Si-doped Ni3Mo3C structures, which is responsible for the stability of M6C carbides. (C) 2017 Elsevier B.V. All rights reserved.; M6C carbides are one of the most common second phases in high speed steels and superalloys, and also an alternative catalytic materials for energy applications. Although the influences of Si doping on the stability of M6C carbides have been frequently observed in different alloys, the atomic-scale mechanism of which remains poorly understood. Here we obtain the Ni3Mo3C-type M6C carbides in GH3535 alloys and evaluate the dependence of their structure and composition on Si contents. Combining high-energy synchrotron X-ray diffraction and first-principle calculations, Si atoms are found to preferentially occupy Ni (16d) sites in Ni3Mo3C structure. The electronic structures and Si K-edge x-ray absorption near edge structures demonstrate the band hybridization and charge transfer between Si atoms and the nearest-neighbor Ni (32e) and Mo (48f) atoms in Si-doped Ni3Mo3C structures, which is responsible for the stability of M6C carbides. (C) 2017 Elsevier B.V. All rights reserved.
学科主题	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
语种	英语
资助机构	National key research and development program of China [2016YFB0700404]; National Natural Science Foundation of China [51501216, 51371188, 51671122, 51671154, 51601213]; Strategic Priority Research Program of the Chinese Academy of Sciences [XDA02004210]; Talent development fund of shanghai [201650]; CFI; NSERC; CHIR; NRC; University of Saskatchewan
公开日期	2018-01-10
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/78928]
专题	金属研究所_中国科学院金属研究所
通讯作者	Li, ZJ; Yan, L (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Thorium Molten Salts Reactor Ctr, Shanghai 201800, Peoples R China.
推荐引用方式 GB/T 7714	Jiang, Li,Ye, Xiang-Xi,Wang, Zhi-Qiang,et al. The critical role of Si doping in enhancing the stability of M6C carbides[J]. ELSEVIER SCIENCE SA,2017,728:917-926.
APA	Jiang, Li.,Ye, Xiang-Xi.,Wang, Zhi-Qiang.,Yu, Cun.,Dong, Jia-Sheng.,...&Yan, L .(2017).The critical role of Si doping in enhancing the stability of M6C carbides.ELSEVIER SCIENCE SA,728,917-926.
MLA	Jiang, Li,et al."The critical role of Si doping in enhancing the stability of M6C carbides".ELSEVIER SCIENCE SA 728(2017):917-926.