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Pressure-induced solid carbonates from molecular CO2 by computer simulation

Serra1, Cavazzoni, Chiarotti

  • 1International 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.

Science (New York, N.Y.)
|April 30, 1999
PubMed
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Under high pressure (35-60 GPa), carbon dioxide (CO2) transforms into novel carbonate phases. The most stable form resembles alpha-quartz, featuring CO4 tetrahedra.

Area of Science:

  • Computational materials science
  • High-pressure physics and chemistry
  • Geophysics and planetary science

Background:

  • Understanding the behavior of carbon dioxide (CO2) under extreme pressure is crucial for planetary interior modeling.
  • Previous studies have explored CO2 phase transitions, but the high-pressure structural landscape remains incompletely understood.
  • The potential for CO2 to form nonmolecular structures at high pressures has been a subject of theoretical interest.

Purpose of the Study:

  • To predict the structural transformations of molecular CO2 at high pressures (35-60 GPa).
  • To identify stable carbonate phases and their structural characteristics.
  • To determine the most thermodynamically stable carbonate polymorph under these extreme conditions.

Main Methods:

Related Experiment Videos

  • Employed ab initio molecular dynamic simulations to model CO2 behavior.
  • Utilized fully relaxed total energy calculations to determine phase stability.
  • Investigated a range of pressures from 35 to 60 gigapascals.

    • Main Results:

    • Predicted the transformation of molecular CO2 into nonmolecular carbonate phases composed of CO4 tetrahedra.
    • Identified multiple competing phases, with high temperatures facilitating the transformation.
    • The most stable predicted phase is isostructural to alpha-quartz (low quartz).

    Conclusions:

    • Carbon dioxide undergoes a significant structural transition to complex carbonate phases at high pressures.
    • Carbonate phases with specific CO4 tetrahedral arrangements are thermodynamically favored over silica-like polymorphs.
    • These findings provide insights into the deep carbon cycle and the composition of high-pressure environments.