Theoretical investigation of high pressure phases of carbon dioxide |
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Authors: | Holm Ahuja Belonoshko Johansson |
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Affiliation: | Condensed Matter Theory Group, Department of Physics, Uppsala University, Box 530, S-751 21 Uppsala, Sweden. |
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Abstract: | The recent discovery of a new solid phase of carbon dioxide ( CO2-V) has made it apparent that the properties of this vital chemical species are drastically altered under high pressure conditions. The reported transition at around 40 GPa from the Cmca phase ( CO2-III), which is a molecular solid, into the novel phase, which was observed to be quartzlike, clearly suggests a dramatic change of the chemical, electronic, and structural properties. We here present a theoretical analysis of the implications of this metamorphosis. At even higher pressures, we predict the existence of a very hard phase of the stishovite type. |
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