Pressure stability field of Mg-perovskite under deep mantle conditions: A topological approach based on Bader's analysis coupled with catastrophe theory
- Resource Type
- Authors
- Luciana Sciascia; Filippo Parisi; Francesco Princivalle; Marcello Merli
- Source
- Ceramics International. 45:2820-2827
- Subject
- Materials Chemistry2506 Metals and Alloys
Materials science
Bader analysis
Ab initio
Surfaces, Coatings and Film
Critical points
Ceramics and Composite
02 engineering and technology
Electron
D’’ region
Perovskite
Topology
01 natural sciences
Critical point
Physics::Geophysics
Fock space
Coatings and Films
Condensed Matter::Materials Science
Ab initio quantum chemistry methods
0103 physical sciences
Electronic
Materials Chemistry
Optical and Magnetic Materials
Catastrophe theory
Deep mantle
HF/DFT
High pressure
Topological analysis
Electronic, Optical and Magnetic Materials
Ceramics and Composites
Process Chemistry and Technology
Surfaces, Coatings and Films
Wave function
010302 applied physics
Electronic, Optical and Magnetic Material
Hartree
021001 nanoscience & nanotechnology
Surfaces
Topological analysi
Density functional theory
0210 nano-technology
Bader analysi
- Language
- ISSN
- 0272-8842
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.