Document Detail


Pressure-induced solid carbonates from molecular CO2 by computer simulation
MedLine Citation:
PMID:  10221907     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
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.
Authors:
Serra; Cavazzoni; Chiarotti; Scandolo; Tosatti
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Publication Detail:
Type:  JOURNAL ARTICLE    
Journal Detail:
Title:  Science (New York, N.Y.)     Volume:  284     ISSN:  1095-9203     ISO Abbreviation:  Science     Publication Date:  1999 Apr 
Date Detail:
Created Date:  1999-05-05     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0404511     Medline TA:  Science     Country:  -    
Other Details:
Languages:  Eng     Pagination:  788-90     Citation Subset:  -    
Affiliation:
International School for Advanced Studies (SISSA), Via Beirut 4, I-34014 Trieste, Italy. Istituto Nazionale per la Fisica della Materia (INFM), Via Beirut 4, I-34014 Trieste, Italy. International Center for Theoretical Physics (ICTP), Post Of.
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