12-15 July 2011
Saint George Hotel
Africa/Johannesburg timezone

Theoretical study on possible structures for crystalline silicon dicarbide

13 Jul 2011, 13:45


Oral Presentation Track A - Condensed Matter Physics and Material Science CMPMS1


Mr Richard Andrew (University of Pretoria)


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.

Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)? No
Level (Hons, MSc, <br> &nbsp; PhD, other)? Phd
Consider for a student <br> &nbsp; award (Yes / No)? Yes

Primary author

Mr Richard Andrew (University of Pretoria)


Prof. Max Braun (University of Pretoria) Prof. Nithaya Chetty (University of Pretoria)

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