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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; Li, Ai-Ming; Li, ZJ; Yan, L (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Thorium Molten Salts Reactor Ctr, Shanghai 201800, Peoples R China.
2017-12-25
Source PublicationELSEVIER SCIENCE SA
ISSN0925-8388
Volume728Pages:917-926
AbstractM6C 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.
description.department[jiang, li ; ye, xiang-xi ; yu, cun ; xie, ruobing ; li, zhi-jun ; yan, long ; zhou, xing-tai] chinese acad sci, shanghai inst appl phys, thorium molten salts reactor ctr, shanghai 201800, peoples r china ; [wang, zhi-qiang ; sham, tsun-kong] univ western ontario, dept chem, london, on n6a 3k7, canada ; [dong, jia-sheng] chinese acad sci, inst met res, shenyang 110016, liaoning, peoples r china ; [li, ai-ming] fushun special steel co ltd, fushun 113006, peoples r china
KeywordSi Doping M6c Carbides Stability Si K-edge Xanes First-principles Calculations
Subject AreaChemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
Funding OrganizationNational 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
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/78928
Collection中国科学院金属研究所
Corresponding AuthorLi, ZJ; Yan, L (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Thorium Molten Salts Reactor Ctr, Shanghai 201800, Peoples R China.
Recommended Citation
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.
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