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Please use this identifier to cite or link to this item:
http://hdl.handle.net/1834/4103
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| Title: | Thermochemistry of strontium incorporation in aragonite from atomistic simulations |
| Authors: | Grau-Crespo, R.
Ruiz-Hernández, S. E.
Ruiz-Salvador, A. R.
De Leeuw, N. H. |
| ASFA Terms: | Aragonite
Coral reefs
Thermodynamic activity
Strontium |
| Issue Date: | 2010 |
| Publisher: | Elsevier |
| Citation: | Geochimica et Cosmochimica Acta, 74(2010). p. 1320-1328 |
| Abstract: | We have investigated the thermodynamics of mixing between aragonite (orthorhombic CaCO3) and strontianite (SrCO3).
In agreement with experiment, our simulations predict that there is a miscibility gap between the two solids at ambient conditions.
All SrxCa1 xCO3 solids with compositions 0.12 < x < 0.87 are metastable with respect to separation into a Ca-rich
and a Sr-rich phase. The concentration of Sr in coral aragonites (x 0.01) lies in the miscibility region of the phase diagram,
and therefore formation of separated Sr-rich phases in coral aragonites is not thermodynamically favorable. The miscibility
gap disappears at around 380 K. The enthalpy of mixing, which is positive and nearly symmetric with respect to x = 0.5, is the
dominant contribution to the excess free energy, while the vibrational and configurational entropic contributions are small
and of opposite sign. We provide a detailed comparison of our simulation results with available experimental data.
Se investigó la actividad termodinámica existente entre la mezcla de la aragonita y el estroncio. Se ofrecen todos los datos experimentales y los resultados de la simulación efectuada predicen que hay un vacío en condiciones de ambiente. |
| URI: | http://hdl.handle.net/1834/4103 |
| Related document: | doi:10.1016/j.gca.2009.10.049 |
| ISSN: | 0016-7037 |
| Appears in Collections: | 1. Artículos científicos
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