Knowledge Management System Of Shanghai Institute of Applied Physics, CAS
A first-principles study of titanium oxide clusters formation and evolution in a steel matrix | |
Bao, WQ; Zhang, W; Li, HG; Zheng, SB; Zhai, QJ | |
2017 | |
Source Publication | RSC ADVANCES
![]() |
ISSN | 2046-2069 |
Volume | 7Issue:82Pages:52296-52303 |
Subtype | 期刊论文 |
Abstract | The structures and evolution law of TimOn clusters in a bcc Fe matrix are studied by using first-principles calculations. In a bcc lattice, the Ti and O atoms attract each other strongly when the second nearest neighbor site to interstitial O has been replaced by Ti. The Ti-O and Ti-Ti bonds are two dominating factors affecting the stability of clusters. Ti-O bonds have more contributions to the stability of clusters than Ti-Ti bonds. The stoichiometric ratio of Ti to O tends to stay 1 : 1 in titanium oxide clusters by absorbing Ti/O atoms and then the cluster tends to absorb O atoms. The stable rhombus-shaped structure Ti2O2 is suggested to be the smallest unit of titanium oxide inclusions in steel. This work provides practical information for further study of oxide inclusion nucleation. |
Keyword | Electronic-structure Stability (Tio2)(n) Ferrite Nucleation N=1-9 |
DOI | 10.1039/c7ra10786b |
Indexed By | SCI |
WOS Keyword | ELECTRONIC-STRUCTURE ; STABILITY ; (TIO2)(N) ; FERRITE ; NUCLEATION ; N=1-9 |
Language | 英语 |
WOS ID | WOS:000415116800068 |
Citation statistics | |
Document Type | 期刊论文 |
Identifier | http://ir.sinap.ac.cn/handle/331007/28540 |
Collection | 中科院上海应用物理研究所2011-2020年 |
Recommended Citation GB/T 7714 | Bao, WQ,Zhang, W,Li, HG,et al. A first-principles study of titanium oxide clusters formation and evolution in a steel matrix[J]. RSC ADVANCES,2017,7(82):52296-52303. |
APA | Bao, WQ,Zhang, W,Li, HG,Zheng, SB,&Zhai, QJ.(2017).A first-principles study of titanium oxide clusters formation and evolution in a steel matrix.RSC ADVANCES,7(82),52296-52303. |
MLA | Bao, WQ,et al."A first-principles study of titanium oxide clusters formation and evolution in a steel matrix".RSC ADVANCES 7.82(2017):52296-52303. |
Files in This Item: | Download All | |||||
File Name/Size | DocType | Version | Access | License | ||
A first-principles s(927KB) | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Download |
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment