6533b824fe1ef96bd1280b5e
RESEARCH PRODUCT
Pressure stability field of Mg-perovskite under deep mantle conditions: A topological approach based on Bader's analysis coupled with catastrophe theory
Luciana SciasciaFilippo ParisiFrancesco PrincivalleMarcello Merlisubject
Materials Chemistry2506 Metals and AlloysMaterials scienceBader analysisAb initioSurfaces Coatings and FilmCritical pointsCeramics and Composite02 engineering and technologyElectronD’’ regionPerovskiteTopology01 natural sciencesCritical pointPhysics::GeophysicsFock spaceCoatings and FilmsCondensed Matter::Materials ScienceAb initio quantum chemistry methods0103 physical sciencesElectronicMaterials ChemistryOptical and Magnetic MaterialsAb initio; Bader analysis; Catastrophe theory; Critical points; Deep mantle; D’’ region; HF/DFT; High pressure; Perovskite; Topological analysis; Electronic Optical and Magnetic Materials; Ceramics and Composites; Process Chemistry and Technology; Surfaces Coatings and Films; Materials Chemistry2506 Metals and AlloysWave function010302 applied physicsCatastrophe theoryElectronic Optical and Magnetic MaterialProcess Chemistry and TechnologyHartree021001 nanoscience & nanotechnologyHF/DFTSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsSurfacesTopological analysiHigh pressureAb initioCeramics and CompositesDensity functional theoryDeep mantleCatastrophe theory0210 nano-technologyTopological analysisBader analysidescription
Abstract The pressure stability field of the Mg-perovskite phase was investigated by characterizing the evolution of the electron arrangement in the crystal. Ab initio calculations of the perovskite structures in the range 0–185 GPa were performed at the HF/DFT (Hartree-Fock/Density Functional Theory) exchange–correlation terms level. The electron densities, calculated throughout the ab-initio wave functions, were analysed by means of the Bader's theory, coupled with Thom's catastrophe theory. To the best of our knowledge the approach is used for the first time. The topological results show the occurrence of two topological anomalies at P~20 GPa and P~110 GPa which delineate the pressure range where Mg-perovskite is stable. The paper accomplishes the twofold objectives of providing a contribution in shading light into the behaviour of the dominant component of the Earth's lower mantle across the D’’ layer and of proposing a novel approach in predicting the stability of a compound at extreme conditions.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2019-02-01 | Ceramics International |