Speaker
Mr
Richard Andrew
(University of Pretoria)
Description
Si, C and SiC are very well known technologically important materials. They have been extensively studied in their multitude of structures and polytypes, but there is a surprising dearth of information for off-50:50 compounds involving Si and C. What are the possible stable structures for such compounds? Using ab initio techniques, we investigate two proposed structures for crystalline SiC2: cubic pyrite and a tetragonal glitter structure. We find both structures to be metallic and mechanically stable. From their elastic properties, we make an assessment of the hardness of both structures. We find the tetragonal glitter phase to be lowest in energy with a pressure transition from the glitter to pyrite phase at 24.7 GPa.
| Level (Hons, MSc, <br> PhD, other)? | Phd |
|---|---|
| Consider for a student <br> award (Yes / No)? | Yes |
| Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)? | No |
Primary author
Mr
Richard Andrew
(University of Pretoria)
Co-authors
Prof.
Max Braun
(University of Pretoria)
Prof.
Nithaya Chetty
(University of Pretoria)
