دورية أكاديمية
First-Principles Study of Vacancies in Ti3SiC2 and Ti3AlC2
| العنوان: | First-Principles Study of Vacancies in Ti3SiC2 and Ti3AlC2 |
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| المؤلفون: | Hui Wang, Han Han, Gen Yin, Chang-Ying Wang, Yu-Yang Hou, Jun Tang, Jian-Xing Dai, Cui-Lan Ren, Wei Zhang, Ping Huai |
| المصدر: | Materials, Vol 10, Iss 2, p 103 (2017) |
| بيانات النشر: | MDPI AG, 2017. |
| سنة النشر: | 2017 |
| المجموعة: | LCC:Technology LCC:Electrical engineering. Electronics. Nuclear engineering LCC:Engineering (General). Civil engineering (General) LCC:Microscopy LCC:Descriptive and experimental mechanics |
| مصطلحات موضوعية: | MAX phases, vacancies, diffusion barrier, density functional theory, Technology, Electrical engineering. Electronics. Nuclear engineering, TK1-9971, Engineering (General). Civil engineering (General), TA1-2040, Microscopy, QH201-278.5, Descriptive and experimental mechanics, QC120-168.85 |
| الوصف: | 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 VTi(a) > VTi(b) > VC > VA for both Ti3SiC2 and Ti3AlC2. Although the diffusion barriers for Ti3SiC2 and Ti3AlC2 are similar (~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 VTi and VC 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 VA are introduced. The different effect of VA on the lattice constants is explained by enhanced interactions of nearby Ti layers. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 1996-1944 |
| Relation: | http://www.mdpi.com/1996-1944/10/2/103; https://doaj.org/toc/1996-1944 |
| DOI: | 10.3390/ma10020103 |
| URL الوصول: | https://doaj.org/article/58b69a0396fd4de591308dc8d35e4e1c |
| رقم الأكسشن: | edsdoj.58b69a0396fd4de591308dc8d35e4e1c |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 19961944 |
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| DOI: | 10.3390/ma10020103 |