First principles investigation of point defect-related properties in Ti2AlN

doi:10.1039/c4ra07200f

	First principles investigation of point defect-related properties in Ti2AlN
	Duan, Ji Zheng 1,2; Zhang, Jian Rong 1,2; Wang, Cang Long 1,2; Qiu, Ye 3; Duan, Wen Shan 1,2; Yang, Lei1,2,3
刊名	RSC ADVANCES
	2014
卷号	4 页码:42014-42021
ISSN号	2046-2069
DOI	10.1039/c4ra07200f
文献子类	Article
英文摘要	The formation and migration energies of the mono-vacancies, foreign impurities (H, He and O atoms) and interstitials in Ti2AlN have been investigated using first principles calculations. The results have shown that the mono-vacancy formation is energetically most favorable for the Al atom. There are three stable configurations for the foreign impurities, the Al-layer triangle center site, the interstitial site (1/3, 2/3, 0.6578) and the vacancy site. It was also found that the O substitution is easily formed. For interstitials, the octahedral interstitial (Ti, N, H or O) and Al-layer triangle interstitial (Al or He) sites were observed in our simulation. Moreover, the H, O and N interstitials are dominant in Ti2AlN. These results could provide theoretical guidance for future experiments and for the application of Ti2AlN.
资助项目	National Natural Science Foundation of China[11304324] ; National Natural Science Foundation of China[91026005] ; National Natural Science Foundation of China[61162017]
WOS关键词	HIGH-TEMPERATURE OXIDATION ; THIN-FILMS ; 1ST-PRINCIPLES CALCULATIONS ; MICROSTRUCTURAL EVOLUTION ; M(N+1)AX(N) PHASES ; TI3ALC2 ; STABILITY ; DEPOSITION ; CERAMICS ; NITRIDES
WOS研究方向	Chemistry
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000342161600042
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/49723]
专题	中国科学院近代物理研究所
通讯作者	Wang, Cang Long
作者单位	1.Chinese Acad Sci, Inst Modern Phys, Coll Phys & Elect Engn, Lanzhou 730000, Peoples R China 2.Northwest Normal Univ, Joint Lab Atom & Mol Phys, NWNU & IMPCAS, Lanzhou 730000, Peoples R China 3.Lanzhou Univ, Dept Phys, Lanzhou 730000, Peoples R China
推荐引用方式 GB/T 7714	Duan, Ji Zheng,Zhang, Jian Rong,Wang, Cang Long,et al. First principles investigation of point defect-related properties in Ti2AlN[J]. RSC ADVANCES,2014,4:42014-42021.
APA	Duan, Ji Zheng,Zhang, Jian Rong,Wang, Cang Long,Qiu, Ye,Duan, Wen Shan,&Yang, Lei.(2014).First principles investigation of point defect-related properties in Ti2AlN.RSC ADVANCES,4,42014-42021.
MLA	Duan, Ji Zheng,et al."First principles investigation of point defect-related properties in Ti2AlN".RSC ADVANCES 4(2014):42014-42021.