Theoretical investigation of the stability of crystalline silicon dicarbide

Show simple item record Andrew, Richard Charles Braun, Max Willi Hermann Chetty, Nithaya 2012-04-13T06:56:25Z 2012-04-13T06:56:25Z 2012-04
dc.description.abstract While Si, C and SiC are very well known materials that have been extensively studied in their multitude of structures and allotropes, there is, surprisingly, a dearth of reliable information for off-50:50 compounds involving Si and C. Do such compounds exist and, if so, what are the plausible structures for these compounds? Using first principles total energy methods, we generally explore these questions before investigating in some detail the structures involving silicon dicarbide. Of the structures considered, our results show that the tetragonal glitter phase is lowest in energy. Of the two higher energy cubic structures that we considered, we note that there is a continuous transition from the high energy fluorite structure to the lower energy pyrite structure. We predict the transition pressure from glitter to pyrite to be 24.7 GPa. We give detailed structural and electronic properties for these systems. Since diamond and SiC are known for their hardness properties, we compute the elastic properties of SiC2, and we make an assessment of its hardness properties. We propose the glitter structure to be a plausible phase for SiC2. en
dc.description.librarian nf2012 en
dc.description.sponsorship National Institute for Theoretical Physics en_US
dc.description.uri en_US
dc.identifier.citation Andrew, RC, Braun, M & Chetty, N 2012, 'A theoretical investigation of the stability of crystalline silicon dicarbide', Computational Materials Science, vol. 55, pp. 186-191 (2012), doi:10.1016/j.commatsci.2011.10.040 en
dc.identifier.issn 0927-0256 (print)
dc.identifier.issn 1879-0801 (online)
dc.identifier.other 10.1016/j.commatsci.2011.10.040
dc.language.iso en en_US
dc.publisher Elsevier en_US
dc.rights © 2011 Elsevier. All rights reserved. Notice : this is the author’s version of a work that was accepted for publication in Computational Materials Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Computational Materials Science, vol. 55, 2012, 10.1016/j.commatsci.2011.10.040. en
dc.subject Silicon dicarbide en
dc.subject Elastic modulus en
dc.subject Phase transitions en
dc.subject Crystal structures en
dc.subject.lcsh Phase transformations (Statistical physics) en
dc.subject.lcsh Alloys -- Stability en
dc.title Theoretical investigation of the stability of crystalline silicon dicarbide en
dc.type Postprint Article en

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