6533b872fe1ef96bd12d2f2a
RESEARCH PRODUCT
Bader's analysis of the electron density in the Pbca enstatite - Pbcn protoenstatite phase transition
Fabrizio NestolaLuciana SciasciaMarcello Merlisubject
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)description
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 transformation have been explained, for the first time, in the light of a topological mechanism based on the Catastrophe Theory applied to the framework of the Bader’s theory.
year | journal | country | edition | language |
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2011-05-03 | European Journal of Mineralogy |