Search results for "Post-spinel phase transition"

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The pressure-induced ringwoodite to Mg-perovskite and periclase post-spinel phase transition: a Bader’s topological analysis of the ab initio electro…

2011

In order to characterize the pressure-induced decomposition of ringwoodite (c-Mg2SiO4), the topological analysis of the electron density q(r), based upon the theory of atoms in molecules (AIM) developed by Bader in the framework of the catastrophe theory, has been performed. Calculations have been carried out by means of the ab initio CRYSTAL09 code at the HF/DFT level, using Hamiltonians based on the Becke- LYP scheme containing hybrid Hartree– Fock/density functional exchange–correlation terms. The equation of state at 0 K has been constructed for the three phases involved in the post-spinel phase transition (ringwoodite -> Mg-perovskite + periclase) occurring at the transition zone–lower…

Bader’s topological analysisElectron densityEquation of statePhase transitionRingwoodite Post-spinel phase transition Bader’s topological analysis Ab initio Catastrophe theory Critical pointsChemistryCatastrophe theoryAtoms in moleculesRingwooditeAb initioCritical pointsHartreeengineering.materialTopologyRingwoodite; Post-spinel phase transition; Bader’s topological analysis; Ab initio; Catastrophe theory; Critical pointsPost-spinel phase transitionRingwooditeGeochemistry and PetrologyBader’s topological analysiAb initioengineeringGeneral Materials SciencePerovskite (structure)
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