Aragonite (CaCO3, space group Pmcn) is an important mineral for both geological and biological reasons, being one of the phases that recycles carbon in deep Earth conditions and the product of biomineralization of several terrestrial and marine organisms, respectively. Because of its ubiquity, aragonite has been the subject of several investigations to understand its elastic behaviour and stability at different P-T conditions, but the results reported in literature are still very scattered. Aiming at providing further details on this topic, in the present work we determined the structural and elastic properties of aragonite at absolute zero (0 K) within the Density Functional Theory framework, using a posteriori correction to include the weak long-range interactions. The equation of state parameters for this mineral phase, calculated between 0 GPa – 25 GPa, were K0 = 80.2(7) GPa, K’ = 4.37(10) and V0 = 223.00(6) Å3, in good agreement with the bulk modulus calculated from the elastic moduli (KR = 78.49 GPa). The results were compared to previous experimental and theoretical data, finding them in line with some specific studies, and show that some structural features (e.g., the carbonate ion aplanarity) could be related to the mechanism of phase transition to the post-aragonite phase at high pressure. The present work highlights the importance of including van der Waals interactions in the physical treatment of the structural and elastic properties of aragonite, and further extends the knowledge of the behaviour of this mineral as a function of pressure.

Structural and elastic behaviour of aragonite at high-pressure: A contribution from first-principle simulations

Ulian G.
Primo
;
Valdre' G.
Ultimo
2022

Abstract

Aragonite (CaCO3, space group Pmcn) is an important mineral for both geological and biological reasons, being one of the phases that recycles carbon in deep Earth conditions and the product of biomineralization of several terrestrial and marine organisms, respectively. Because of its ubiquity, aragonite has been the subject of several investigations to understand its elastic behaviour and stability at different P-T conditions, but the results reported in literature are still very scattered. Aiming at providing further details on this topic, in the present work we determined the structural and elastic properties of aragonite at absolute zero (0 K) within the Density Functional Theory framework, using a posteriori correction to include the weak long-range interactions. The equation of state parameters for this mineral phase, calculated between 0 GPa – 25 GPa, were K0 = 80.2(7) GPa, K’ = 4.37(10) and V0 = 223.00(6) Å3, in good agreement with the bulk modulus calculated from the elastic moduli (KR = 78.49 GPa). The results were compared to previous experimental and theoretical data, finding them in line with some specific studies, and show that some structural features (e.g., the carbonate ion aplanarity) could be related to the mechanism of phase transition to the post-aragonite phase at high pressure. The present work highlights the importance of including van der Waals interactions in the physical treatment of the structural and elastic properties of aragonite, and further extends the knowledge of the behaviour of this mineral as a function of pressure.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/893023
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