Theoretical study of the substitutional solute effect on the interstitial carbon in nickel-based alloy

doi:10.1039/c7ra01823a

CAS OpenIR > 中科院上海应用物理研究所2011-2018年

	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
ISSN	2046-2069
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.
DOI	10.1039/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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