Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions
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...
| Main Authors: | , , , , |
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| Format: | Journal Article |
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Elsevier Science BV
2006
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| Online Access: | http://www.elsevier.com/locate/chemgeo http://hdl.handle.net/20.500.11937/10667 |
| _version_ | 1848747596311429120 |
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| author | Vinograd, V. Winkler, B. Putnis, A. Gale, Julian Sluiter, M. |
| author_facet | Vinograd, V. Winkler, B. Putnis, A. Gale, Julian Sluiter, M. |
| author_sort | Vinograd, V. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T06:51:40Z |
| format | Journal Article |
| id | curtin-20.500.11937-10667 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:51:40Z |
| publishDate | 2006 |
| publisher | Elsevier Science BV |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-106672018-09-25T01:58:25Z Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions Vinograd, V. Winkler, B. Putnis, A. Gale, Julian Sluiter, M. Static lattice energy calculations Mixing properties Carbonates 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. 2006 Journal Article http://hdl.handle.net/20.500.11937/10667 10.1016/j.chemgeo.2005.08.023 http://www.elsevier.com/locate/chemgeo Elsevier Science BV restricted |
| spellingShingle | Static lattice energy calculations Mixing properties Carbonates Vinograd, V. Winkler, B. Putnis, A. Gale, Julian Sluiter, M. Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions |
| title | Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions |
| title_full | Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions |
| title_fullStr | Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions |
| title_full_unstemmed | Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions |
| title_short | Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions |
| title_sort | static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions |
| topic | Static lattice energy calculations Mixing properties Carbonates |
| url | http://www.elsevier.com/locate/chemgeo http://hdl.handle.net/20.500.11937/10667 |