Pressure-Induced Solid Carbonates from Molecular CO 2 by Computer Simulation
- 30 April 1999
- journal article
- other
- Published by American Association for the Advancement of Science (AAAS) in Science
- Vol. 284 (5415), 788-790
- https://doi.org/10.1126/science.284.5415.788
Abstract
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 SiO2α-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.This publication has 22 references indexed in Scilit:
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