12-15 July 2011
Saint George Hotel
Africa/Johannesburg timezone
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Theoretical study on possible structures for crystalline silicon dicarbide

Presented by Mr. Richard ANDREW on 13 Jul 2011 from 13:45 to 14:00
Type: Oral Presentation
Session: CMPMS1
Track: Track A - Condensed Matter Physics and Material Science


<p>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 <i>ab initio</i> techniques, we investigate two proposed structures for crystalline SiC<sub>2</sub>: 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.

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Room: Parthenon

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