Search results for "Bader’s topological analysi"

showing 3 items of 3 documents

Characterization of the pressure induced Ringwoodite toMg-perovskite and Mg-wüstite phase transition by Catastrophe Theory

2010

Bader’s topological analysis Catastrophe Theory ab initio critical points
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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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Bader's analysis of the electron density in the Pbca enstatite - Pbcn protoenstatite phase transition

2011

The Bader’s topological analysis of the electron density obtained via ab initio quantum mechanical simulation at Hartree–Fock and DFT level has been performed for experimentally in situ heated structures of enstatite–protoenstatite MgSiO 3 . The measurements have been performed in the temperature range 1200–1400 K. The work was aimed at characterizing both the evolution of the electron arrangement in the crystal and that of the crystal-structure at the enstatite–protoenstatite phase transition in terms of topology of the electron density, with particular care about the Mg–O and the O–O bonds. The observed breaking of some chemical bonds with increasing temperature and/or due to the phase tr…

Phase transitionElectron densityBader’s topological analysis Catastrophe Theory ab initio reconstructive phase transition critical pointsChemical bondCondensed matter physicsGeochemistry and PetrologyChemistryPhase (matter)Atoms in moleculesAb initioElectronMolecular physicsTopology (chemistry)European Journal of Mineralogy
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