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Atomistic simulation on mixing thermodynamics of calcite-smithsonite solid solutions
-
Xin Liu
,
Xiandong Liu
Published/Copyright:
January 10, 2015
Abstract
By using atomistic simulation and configurational statistics techniques, the thermodynamics of mixing for calcite-smithsonite solid solutions have been investigated. By employing a 2 × 2 × 1 supercell, the configuration with the lowest energy for the solid solution with a certain composition was determined. The incorporated Zn2+ tends to occur at the sites neighboring to another substituted Zn2+ within the (0001) layer, but the substituted layers are preferentially segregated by calcite layers, and vice versa. The supercells with compositions around the two end-members stand positive enthalpies at any temperatures, whereas those supercells with composition of about Ca0.5Zn0.5CO3 prominently exhibit negative values in various temperatures of reality (e.g., <1000 K). The free energies are prominently negative at high temperatures (>1500 K) for the whole range of compositions, only those around both end-members have positive values at some low temperatures (<1200 K). In the derived phase relations of this solid solution system, the potential incorporation content of ZnCO3 into calcite is only 0-2.5% mole fraction (i.e., Zn content of 0-1.6 wt%) in most geochemistry equilibrium processes, and vice versa.
Received: 2013-11-23
Accepted: 2014-6-26
Published Online: 2015-1-10
Published in Print: 2015-1-1
© 2015 by Walter de Gruyter Berlin/Boston
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Keywords for this article
Calcite-smithsonite;
solid solution;
mixing thermodynamics;
atomistic simulation
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