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High pressure equation of state for molten CaCO3 from first principles simulations

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Abstract

Carbonate melts are important active metasomatic agents and efficient transport agents; their thermodynamic properties at high temperatures and pressures are therefore of considerable interest for various geochemical applications. However, due to the extreme challenges in relevant experiments, current knowledge of even the density of carbonate melts is limited. In this study, we provide high quality volumetric data of CaCO3-melt from first principles at high temperatures and pressures (up to 3,500 K and 60 GPa). The accuracy of these data is demonstrated through comprehensive comparison with available experimental data and a thorough discussion of the predictability of the re-scaling method proposed in this study. Based on the simulations, an equation of state has been established that is critical to relevant highly disputed questions such as the decomposition and solidification boundaries of CaCO3 melts, the latter of which is briefly discussed in this study with a newly derived ab initio melting curve to high pressures.

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Acknowledgments

We acknowledge the funds from the key programs (#90914010 and #41020134003) granted by National Natural Science Foundation of China. All the simulations were carried out on the computational facilities in the Computer Simulation Lab of IGGCAS.

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Authors and Affiliations

  1. Key Laboratory of Earth and Planetary Physics, Institute of Geology and Geophysics, Chinese Academy of Sciences, Beijing, 100029, China

    Zhigang Zhang & Zairong Liu

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  1. Zhigang Zhang
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  2. Zairong Liu
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Correspondence to Zhigang Zhang.

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Zhang, Z., Liu, Z. High pressure equation of state for molten CaCO3 from first principles simulations. Chin. J. Geochem. 34, 13–20 (2015). https://doi.org/10.1007/s11631-015-0036-8

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  • DOI: https://doi.org/10.1007/s11631-015-0036-8

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