Theoretical study of the substitutional solute effect on the interstitial carbon in nickel-based alloy
Zhang, X; Ren, CL; Han, H; Ye, XX; Kuo, E; Wang, CB; Zhang, W; Jiang, L; Lumpkin, G; Huai, P; Zhu, ZY
2017
发表期刊RSC ADVANCES
ISSN2046-2069
卷号7期号:33页码:20567-20573
文章类型期刊论文
摘要The carbon binding in nickel-based alloy with 3d, 4d and 5d transition metal solutes is investigated by using first-principles methods. The first nearest neighbor carbon exhibits repulsive behaviors with most metals except Cr element, which are analyzed from both mechanical and chemical aspects. It shows that the size factor from metal solute is one of the main reasons affecting 1NN carbon-metal binding. Further electronic structures analysis shows that the hybridization of C 2p(z)-M 3d(z)(2) states plays an important role in C-M bonding. The introduced vacancy enhances carbon bonding to most metal solutes through local strain change and charge redistribution. Among all the metal solutes, Cr shows its affinity to carbon which coincides with the previous experimental observation that chromium carbides are commonly precipitated in nickel-based alloys. The present study helps to understand the carbon-metal solute interaction in nickel-based alloys.
DOI10.1039/c7ra01823a
收录类别SCI
语种英语
WOS记录号WOS:000399244200061
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/27482
专题中科院上海应用物理研究所2011-2018年
推荐引用方式
GB/T 7714
Zhang, X,Ren, CL,Han, H,et al. Theoretical study of the substitutional solute effect on the interstitial carbon in nickel-based alloy[J]. RSC ADVANCES,2017,7(33):20567-20573.
APA Zhang, X.,Ren, CL.,Han, H.,Ye, XX.,Kuo, E.,...&Zhu, ZY.(2017).Theoretical study of the substitutional solute effect on the interstitial carbon in nickel-based alloy.RSC ADVANCES,7(33),20567-20573.
MLA Zhang, X,et al."Theoretical study of the substitutional solute effect on the interstitial carbon in nickel-based alloy".RSC ADVANCES 7.33(2017):20567-20573.
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