First-Principles Study of Vacancies in Ti3SiC2 and Ti3AlC2

doi:10.3390/ma10020103

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	First-Principles Study of Vacancies in Ti3SiC2 and Ti3AlC2
	Wang, H; Han, H; Yin, G; Wang, CY; Hou, YY; Tang, J; Dai, JX; Ren, CL; Zhang, W; Huai, P
刊名	MATERIALS
	2017
卷号	10 期号:2 页码:-
关键词	Max Phases Vacancies Diffusion Barrier Density Functional Theory
ISSN号	1996-1944
DOI	10.3390/ma10020103
文献子类	期刊论文
英文摘要	MAX phase materials have attracted increased attention due to their unique combination of ceramic and metallic properties. In this study, the properties of vacancies in Ti3AlC2 and Ti3SiC2, which are two of the most widely studied MAX phases, were investigated using first-principles calculations. Our calculations indicate that the stabilities of vacancies in Ti3SiC2 and Ti3AlC2 differ greatly from those previously reported for Cr2AlC. The order of the formation energies of vacancies is V-Ti(a) > V-Ti(b) > V-C > V-A for both Ti3SiC2 and Ti3AlC2. Although the diffusion barriers for Ti3SiC2 and Ti3AlC2 are similar (similar to 0.95 eV), the properties of their vacancies are significantly different. Our results show that the vacancy-vacancy interaction is attractive in Ti3AlC2 but repulsive in Ti3SiC2. The introduction of V-Ti and V-C vacancies results in the lattice constant c along the [0001] direction increasing for both Ti3SiC2 and Ti3AlC2. In contrast, the lattice constant c decreases significantly when V-A are introduced. The different effect of V-A on the lattice constants is explained by enhanced interactions of nearby Ti layers.
语种	英语
WOS记录号	WOS:000395445800010
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/27327]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 GB/T 7714	Wang, H,Han, H,Yin, G,et al. First-Principles Study of Vacancies in Ti3SiC2 and Ti3AlC2[J]. MATERIALS,2017,10(2):-.
APA	Wang, H.,Han, H.,Yin, G.,Wang, CY.,Hou, YY.,...&Huai, P.(2017).First-Principles Study of Vacancies in Ti3SiC2 and Ti3AlC2.MATERIALS,10(2),-.
MLA	Wang, H,et al."First-Principles Study of Vacancies in Ti3SiC2 and Ti3AlC2".MATERIALS 10.2(2017):-.