Pressure stability field of Mg-perovskite under deep mantle conditions: A topological approach based on Bader's analysis coupled with catastrophe theory

Princivalle, F.

Risultato della ricerca: Article

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.
Lingua originaleEnglish
pagine (da-a)2820-2827
Numero di pagine8
RivistaCeramics International
Volume45
Stato di pubblicazionePublished - 2019

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Materials Chemistry
  • Surfaces, Coatings and Films
  • Process Chemistry and Technology
  • Ceramics and Composites

Cita questo

@article{afbf46eaec09496997c52b0c2c8eee9e,
title = "Pressure stability field of Mg-perovskite under deep mantle conditions: A topological approach based on Bader's analysis coupled with catastrophe theory",
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.",
author = "{Princivalle, F.} and Marcello Merli and Luciana Sciascia and Filippo Parisi",
year = "2019",
language = "English",
volume = "45",
pages = "2820--2827",
journal = "Ceramics International",
issn = "0272-8842",
publisher = "Elsevier Limited",

}

TY - JOUR

T1 - Pressure stability field of Mg-perovskite under deep mantle conditions: A topological approach based on Bader's analysis coupled with catastrophe theory

AU - Princivalle, F.

AU - Merli, Marcello

AU - Sciascia, Luciana

AU - Parisi, Filippo

PY - 2019

Y1 - 2019

N2 - 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.

AB - 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.

UR - http://hdl.handle.net/10447/327978

M3 - Article

VL - 45

SP - 2820

EP - 2827

JO - Ceramics International

JF - Ceramics International

SN - 0272-8842

ER -