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题名:
First-Principles Study of Vacancies in Ti3SiC2 and Ti3AlC2
作者: Wang, H; Han, H; Yin, G; Wang, CY; Hou, YY; Tang, J; Dai, JX; Ren, CL; Zhang, W; Huai, P
刊名: MATERIALS
出版日期: 2017
卷号: 10, 期号:2, 页码:-
关键词: MAX phases ; vacancies ; diffusion barrier ; density functional theory
DOI: 10.3390/ma10020103
文章类型: 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.
收录类别: SCI
语种: 英语
WOS记录号: WOS:000395445800010
ISSN号: 1996-1944
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/27327
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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Recommended Citation:
Wang, H,Han, H,Yin, G,et al. First-Principles Study of Vacancies in Ti3SiC2 and Ti3AlC2[J]. MATERIALS,2017-01-01,10(2):-.
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