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Pressure induced phase transitions and elastic properties of CaCO3 polymorphs: a density functional theory study

Belkofsi, R. ; Adjaoud, O. ; Belabbas, I. :
Pressure induced phase transitions and elastic properties of CaCO3 polymorphs: a density functional theory study.
[Online-Edition: https://doi.org/10.1088/1361-651X/aacbed]
In: Modelling and Simulation in Materials Science and Engineering, 26 (6) 065004. ISSN 0965-0393
[Artikel] , (2018)

Offizielle URL: https://doi.org/10.1088/1361-651X/aacbed

Kurzbeschreibung (Abstract)

First-principles calculations, based on density functional theory, were carried out to investigate phase transitions, structural and elastic properties of three polymorphs of calcium carbonate, in the pressure range up to 40 GPa. Our calculations led to the following stability sequence: calcite-IIIb → calcite-III → calcite-IIIb → calcite-VI, where phase transitions of the first order occur at 4.3 GPa, 14.9 GPa and 18.2 GPa, respectively. From 4.3 to 40 GPa, the elastic properties, the acoustic wave velocities and the Debye temperature of each polymorph exhibit a linear dependence over pressure. A nonlinear behavior is observed from 2.0 to 4.3 GPa for the properties of calcite-IIIb. As there are no available experimental data on the elastic properties of calcite-III, calcite-IIIb, calcite-VI and their pressure dependence, our present findings can serve to a better understanding of the behavior of calcium carbonate in the Earth's mantle.

Typ des Eintrags: Artikel
Erschienen: 2018
Autor(en): Belkofsi, R. ; Adjaoud, O. ; Belabbas, I.
Titel: Pressure induced phase transitions and elastic properties of CaCO3 polymorphs: a density functional theory study
Sprache: Englisch
Kurzbeschreibung (Abstract):

First-principles calculations, based on density functional theory, were carried out to investigate phase transitions, structural and elastic properties of three polymorphs of calcium carbonate, in the pressure range up to 40 GPa. Our calculations led to the following stability sequence: calcite-IIIb → calcite-III → calcite-IIIb → calcite-VI, where phase transitions of the first order occur at 4.3 GPa, 14.9 GPa and 18.2 GPa, respectively. From 4.3 to 40 GPa, the elastic properties, the acoustic wave velocities and the Debye temperature of each polymorph exhibit a linear dependence over pressure. A nonlinear behavior is observed from 2.0 to 4.3 GPa for the properties of calcite-IIIb. As there are no available experimental data on the elastic properties of calcite-III, calcite-IIIb, calcite-VI and their pressure dependence, our present findings can serve to a better understanding of the behavior of calcium carbonate in the Earth's mantle.

Titel der Zeitschrift, Zeitung oder Schriftenreihe: Modelling and Simulation in Materials Science and Engineering
Band: 26
(Heft-)Nummer: 6
Fachbereich(e)/-gebiet(e): 11 Fachbereich Material- und Geowissenschaften
11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft
11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung
Hinterlegungsdatum: 05 Nov 2018 12:01
DOI: 10.1088/1361-651X/aacbed
Offizielle URL: https://doi.org/10.1088/1361-651X/aacbed
Schlagworte in weiteren Sprachen:
Einzelne SchlagworteSprache
DFT, CaCO3 , calcite-III, calcite-IIIb, calcite-VI, elastic properties, phase transitions nicht bekannt
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