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Theoretical study of the substitutional solute effect on the interstitial carbon in nickel-based alloy | |
2017 | |
发表期刊 | RSC ADVANCES |
ISSN | 2046-2069 |
卷号 | 7期号:33页码:20567-20573 |
发表状态 | 已发表 |
DOI | 10.1039/c7ra01823a |
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. |
收录类别 | SCI |
语种 | 英语 |
WOS研究方向 | Chemistry |
WOS类目 | Chemistry, Multidisciplinary |
WOS记录号 | WOS:000399244200061 |
出版者 | ROYAL SOC CHEMISTRY |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/8147 |
专题 | 个人在本单位外知识产出 |
作者单位 | 1.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Key Lab Interfacial Phys & Technol, Shanghai 2018004, Peoples R China 4.Australian Nucl Sci & Technol Org, Lucas Heights, NSW 2234, Australia |
推荐引用方式 GB/T 7714 | Zhang, Xun,Ren, Cui-Lan,Han, Han,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, Xun.,Ren, Cui-Lan.,Han, Han.,Ye, Xiang-Xi.,Kuo, Eugenia.,...&Zhu, Zhi-Yuan.(2017).Theoretical study of the substitutional solute effect on the interstitial carbon in nickel-based alloy.RSC ADVANCES,7(33),20567-20573. |
MLA | Zhang, Xun,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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