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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
2017
Source PublicationMATERIALS
ISSN1996-1944
Volume10Issue:2Pages:-
Subtype期刊论文
AbstractMAX 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.
KeywordMax Phases Vacancies Diffusion Barrier Density Functional Theory
DOI10.3390/ma10020103
Indexed BySCI
Language英语
WOS IDWOS:000395445800010
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/27327
Collection中科院上海应用物理研究所2011-2018年
Recommended Citation
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):-.
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