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| 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bcc lattice, the Ti and O atoms attract each other strongly when the second nearest neighbor site to interstitial O has been replaced by Ti.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. |
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| A first-principles s（927KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Download | |
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