A first-principles study of titanium oxide clusters formation and evolution in a steel matrix

doi:10.1039/c7ra10786b

CAS OpenIR > 中科院上海应用物理研究所2011-2018年

	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
发表期刊	RSC ADVANCES
ISSN	2046-2069
卷号	7 期号:82 页码:52296-52303
文章类型	期刊论文
摘要	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bcc lattice, the Ti and O atoms attract each other strongly when the second nearest neighbor site to interstitial O has been replaced by Ti.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.
关键词	Electronic-structure Stability (Tio2)(n) Ferrite Nucleation N=1-9
DOI	10.1039/c7ra10786b
关键词[WOS]	ELECTRONIC-STRUCTURE ; STABILITY ; (TIO2)(N) ; FERRITE ; NUCLEATION ; N=1-9
收录类别	SCI
语种	英语
WOS记录号	WOS:000415116800068
引用统计
文献类型	期刊论文
条目标识符	http://ir.sinap.ac.cn/handle/331007/28540
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	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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