Abstract
Strontianite (SrCO3)-aragonite (CaCO3) solid solutions have been simulated by the interatomic potential method. The composition dependences of the unit cell parameters, the unit cell volume, and bulk modulus have been constructed. It has been shown that the volume of the unit cell and bulk modulus show small negative deviations from additivity. The local structure of solid solutions has been analyzed. It has been established that the enthalpy of mixing is positive and, for the equimolar composition, reaches a maximum of 2.45 kJ/mol. Based on the composition dependences of the Gibbs free energy for the temperature range of 300–650 K, the solvus of the system has been constructed. According to the obtained data, the solubility of aragonite in strontianite under ambient conditions is 5.5 mol %, while that of strontianite in aragonite is 2.8 mol %. The miscibility gap of the system disappears at around 450 K. The calculated results have been compared with the experimental data.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
H. D. Holland, M. Borcsik, J. Munoz, and U. M Oxburgh, Geochim. Cosmochim. Acta 27, 957 (1963).
L. N. Plummer and N. Busenberg, Geochim. Cosmochim. Acta 51, 1393 (1987).
W. H. Casey, L. Chai, A. Navrotsky, and P. A. Rock, Geochim. Cosmochim. Acta 60, 933 (1996).
A. Lucas-Girot, O. Hernandez, and H. Oudadesse, Mater. Res. Bull. 42, 1061 (2007).
S. E. Ruiz-Hernandez, R. Grau-Crespo, A. R. Ruiz-Salvador, and N. H. De Leeuw, Geochim. Cosmochim. Acta 74, 1320 (2010).
D. A Kulik, V. L. Vinograd, N. Paulsen, and B. Winkler, Phys. Chem. Earth 35, 217 (2010).
W. H. Casey, P. A. Rock, J. B. Chung, E. M. Walling, and M. K. McBeath, Am. J. Sci. 296, 1 (1996).
J. A Speer and M. L. Hensley-Dunn, Am. Mineral. 61, 1001 (1976).
J. M. Alia, Y. D. de Mera, H. G. M. Edwards, P. G. Martin, and S. L. Andres, Spectrochim. Acta, Part A 53, 2347 (1997).
J. D. Gale, J. Chem. Soc., Faraday Trans. 93, 629 (1997).
J. D. Gale and A. L. Rohl, Mol. Simul. 29, 291 (2003).
B. G. Dick and A. W. Overhauser, Phys. Rev. 112, 90 (1958).
D. K. Fisler, J. D. Gale, and R. T. Cygan, Am. Mineral. 85, 217 (2000).
T. D. Archer, S. E. A. Birse, M. T. Dove, S. A. T. Redfern, J. D. Gale, and R. T. Cygan, Phys. Chem. Miner. 30, 416 (2003).
A. Pavese, M. Catti, G. D. Price, and R. A. Jackson, Phys. Chem. Miner. 19, 80 (1992).
M. Catti, A. Pavese, and G. D. Gale, Phys. Chem. Miner. 19, 472 (1993).
M. T. Dove, B. Winkler, M. Leslie, M. J. Harris, and E. K. H. Salje, Am. Mineral. 77, 244 (1996).
V. S. Urusov and N. N. Eremin, Atomistic Computer Simulation of the Structure and Properties of Inorganic Crystals and Minerals, Their Defects, and Solid Solutions (GEOS, Moscow, 2012) [in Russian].
J. W. Morse and F. T. Mackenzie, Geochemistry of Sedimentary Carbonates (Elsevier, New York, 1990).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © V.B. Dudnikova, V.S. Urusov, N.N. Eremin, 2015, published in Fizika Tverdogo Tela, 2015, Vol. 57, No. 6, pp. 1092–1097.
Rights and permissions
About this article
Cite this article
Dudnikova, V.B., Urusov, V.S. & Eremin, N.N. Simulation of the local structure, mixing properties, and stability of Ca x Sr1 − x CO3 solid solutions by the interatomic potential method. Phys. Solid State 57, 1108–1113 (2015). https://doi.org/10.1134/S1063783415060104
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1063783415060104