Belkofsi, R. ; Adjaoud, O. ; Belabbas, I. (2018)
Pressure induced phase transitions and elastic properties of CaCO3 polymorphs: a density functional theory study.
In: Modelling and Simulation in Materials Science and Engineering, 26 (6)
doi: 10.1088/1361-651X/aacbed
Artikel, Bibliographie
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. | ||||
| Art des Eintrags: | Bibliographie | ||||
| Titel: | Pressure induced phase transitions and elastic properties of CaCO3 polymorphs: a density functional theory study | ||||
| Sprache: | Englisch | ||||
| Publikationsjahr: | 4 Juli 2018 | ||||
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Modelling and Simulation in Materials Science and Engineering | ||||
| Jahrgang/Volume einer Zeitschrift: | 26 | ||||
| (Heft-)Nummer: | 6 | ||||
| DOI: | 10.1088/1361-651X/aacbed | ||||
| URL / URN: | 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. |
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| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung |
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| Hinterlegungsdatum: | 05 Nov 2018 12:01 | ||||
| Letzte Änderung: | 05 Nov 2018 12:54 | ||||
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