Calculating Study on Properties of Al (111)/6H-SiC (0001) Interfaces
Abstract
:1. Introduction
2. Details of Calculation Methods
3. Results and Discussion
3.1. Atomic Structures of the Al (111)/6H-SiC (0001) Interfaces
3.2. Electronic Structures of the Al (111)/6H-SiC (0001) Interfaces
3.3. Mechanical Properties of the Al (111)/6H-SiC (0001) Interfaces
4. Conclusions
Author Contributions
Funding
Conflicts of Interest
References
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Interfaces | d0 (Å) | r (Å) | ||
---|---|---|---|---|
C-terminated | TOP | 1.99 | 1.99 | 3.90 |
HCP | 1.74 | 2.49 | 2.67 | |
FCC | 1.83 | 2.56 | 2.27 | |
Si-terminated | TOP | 2.53 | 2.53 | 2.93 |
HCP | 2.32 | 2.92 | 2.29 | |
FCC | 2.25 | 2.88 | 2.15 |
Interfaces | d0 (Å) | (GPa) | (J/m2) | |
---|---|---|---|---|
C-terminated | C-Al1 | 1.99 | 31.65 | 1.32 |
Al1-Al2 | 2.08 | 13.68 | 0.23 | |
Al2-Al3 | 2.18 | 11.30 | 0.18 | |
Al3-Al4 | 2.20 | 11.78 | 0.12 | |
Al4-Al5 | 2.32 | 11.59 | 0.14 | |
Si-terminatedbulk | Si-Al1 | 2.53 | 22.18 | 0.56 |
Al1-Al2 | 2.09 | 16.68 | 0.21 | |
Al2-Al3 | 2.17 | 15.94 | 0.19 | |
Al3-Al4 | 2.25 | 15.61 | 0.13 | |
Al4-Al5 | 2.32 | 15.44 | 0.15 | |
- | 2.33 | 14.68 | 0.17 |
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Wang, C.; Chen, W.; Jia, Y.; Xie, J. Calculating Study on Properties of Al (111)/6H-SiC (0001) Interfaces. Metals 2020, 10, 1197. https://doi.org/10.3390/met10091197
Wang C, Chen W, Jia Y, Xie J. Calculating Study on Properties of Al (111)/6H-SiC (0001) Interfaces. Metals. 2020; 10(9):1197. https://doi.org/10.3390/met10091197
Chicago/Turabian StyleWang, Changqing, Weiguang Chen, Yu Jia, and Jingpei Xie. 2020. "Calculating Study on Properties of Al (111)/6H-SiC (0001) Interfaces" Metals 10, no. 9: 1197. https://doi.org/10.3390/met10091197