Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions |
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| Institution: | 1. Institute of Mineralogy, University of Frankfurt, Senckenberganlage 30, 60054 Frankfurt/Main, Germany;2. Institute of Mineralogy, University of Münster, Correnstrasse 24, 49149, Münster, Germany;3. Nanochemistry Recearch Institute, Curtin University of Technology, U1987, Perth, 6845, Western Australia;4. Delft University of Technology, Department of Materials Science, Rotterdamseweg 137 2628 AL Delft, The Netherlands;1. Instituto de Geociências, Universidade Federal do Rio Grande do Sul, Av. Bento Gonçalves, 9500 Porto Alegre, RS, Brazil;2. Instituto de Física, Universidade Federal do Rio Grande do Sul, Av. Bento Gonçalves, 9500 Porto Alegre, RS, Brazil;1. School of Nuclear Science and Technology, University of South China, Hengyang, Hunan 421001, China;2. Institute of Human Factors Engineering & Safety Management, Hunan Institute of Technology, Hengyang, Hunan 421002, China;3. Human Factor Institute, University of South China, Hengyang, Hunan 421001, China;1. Key Laboratory of Polar Materials and Devices, Ministry of Education, Department of Electronic Engineering, East China Normal University, Shanghai 200241, China;2. Laboratory for Microstructures, Shanghai University, 99 Shangda Rd, Shanghai 200444, China |
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| Abstract: | Enthalpies of mixing and ordering in the binaries of the quaternary carbonate (Ca,Mg,Fe,Mn)CO3 solid solution have been modeled using static lattice energy minimization calculations. A set of self-consistent empirical potentials has been specially developed for this task. The calculations illustrate the importance of size mismatch in determining magnitudes of the enthalpies of mixing and ordering in the binaries. The enthalpy effects show positive correlation with the predicted temperatures of the order/disorder transitions in intermediate compounds with the dolomite structure. It is shown that the general behavior of the mixing enthalpy in high- and low-T limits can be constrained with a minimum set of sampled configurations. |
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