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Science 30 April 1999:
Vol. 284. no. 5415, pp. 788 - 790
DOI: 10.1126/science.284.5415.788
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Reports

Pressure-Induced Solid Carbonates from Molecular CO2 by Computer Simulation

S. Serra, 12 C. Cavazzoni, 12 G. L. Chiarotti, 12* S. Scandolo, 12 E. Tosatti 123

A combination of ab initio molecular dynamic simulations and fully relaxed total energy calculations is used to predict that molecular CO2 should transform to nonmolecular carbonate phases based on CO4 tetrahedra at pressures in the range of 35 to 60 gigapascals. The simulation suggests a variety of competing phases, with a more facile transformation of the molecular phase at high temperatures. Thermodynamically, the most stable carbonate phase at high pressure is predicted to be isostructural to SiO2 alpha -quartz (low quartz). A class of carbonates, involving special arrangements of CO4 tetrahedra, is found to be more stable than all the other silica-like polymorphs.

1 International School for Advanced Studies (SISSA), Via Beirut 4, I-34014 Trieste, Italy.
2 Istituto Nazionale per la Fisica della Materia (INFM), Via Beirut 4, I-34014 Trieste, Italy.
3 International Center for Theoretical Physics (ICTP), Post Office Box 586, I-34014 Trieste, Italy.
*   To whom correspondence should be addressed. E-mail: guido{at}sissa.it

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THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
New windows on earth and planetary interiors.
R. J. Hemley and H. K. Mao (2002)
Mineralogical Magazine 66, 791-811
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Non-molecular Carbon Dioxide (CO2) Solids.
J. Dong, J. K. Tomfohr, O. F. Sankey;, C. Cavazzoni, G. L. Chiarotti, S. Scandolo, S. Serra, E. Tosatti;, and C. S. Yoo; (2000)
Science 287, 11a-11
   Abstract »    Full Text »


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