Activity-composition relations in the system CaCO3-MgCO3 predicted from static structure energy calculations and Monte Carlo simulations
Thermodynamic mixing properties and subsolidus phase relations of the rhombohedral carbonate system, (1 - x) CaCO3 - x MgCO3, were modelled in the temperature range of 623-2023 K with static structure energy calculations based on well-parameterised empirical interatomic potentials. Relaxed static...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Published: |
Pergamon-Elsevier Science Ltd
2006
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| Online Access: | http://hdl.handle.net/20.500.11937/13415 |
| _version_ | 1848748341524955136 |
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| author | Vinograd, V. Burton, B. Gale, Julian Allan, N. Winkler, B. |
| author_facet | Vinograd, V. Burton, B. Gale, Julian Allan, N. Winkler, B. |
| author_sort | Vinograd, V. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Thermodynamic mixing properties and subsolidus phase relations of the rhombohedral carbonate system, (1 - x) CaCO3 - x MgCO3, were modelled in the temperature range of 623-2023 K with static structure energy calculations based on well-parameterised empirical interatomic potentials. Relaxed static structure energies of a large set of randomly varied structures in a 4 x 4 x 1 supercell of R3c calcite (a = 19.952A , c = 17.061A ) were calculated with the General Utility Lattice Program (GULP). These energies were cluster expanded in a basis set of 12 pair-wise effective interactions. Temperature-dependent enthalpies of mixing were calculated by the Monte Carlo method. Free energies of mixing were obtained by thermodynamic integration of the Monte Carlo results. The calculated phase diagram is in good agreement with experimental phase boundaries. |
| first_indexed | 2025-11-14T07:03:30Z |
| format | Journal Article |
| id | curtin-20.500.11937-13415 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:03:30Z |
| publishDate | 2006 |
| publisher | Pergamon-Elsevier Science Ltd |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-134152019-02-19T04:26:53Z Activity-composition relations in the system CaCO3-MgCO3 predicted from static structure energy calculations and Monte Carlo simulations Vinograd, V. Burton, B. Gale, Julian Allan, N. Winkler, B. Thermodynamic mixing properties and subsolidus phase relations of the rhombohedral carbonate system, (1 - x) CaCO3 - x MgCO3, were modelled in the temperature range of 623-2023 K with static structure energy calculations based on well-parameterised empirical interatomic potentials. Relaxed static structure energies of a large set of randomly varied structures in a 4 x 4 x 1 supercell of R3c calcite (a = 19.952A , c = 17.061A ) were calculated with the General Utility Lattice Program (GULP). These energies were cluster expanded in a basis set of 12 pair-wise effective interactions. Temperature-dependent enthalpies of mixing were calculated by the Monte Carlo method. Free energies of mixing were obtained by thermodynamic integration of the Monte Carlo results. The calculated phase diagram is in good agreement with experimental phase boundaries. 2006 Journal Article http://hdl.handle.net/20.500.11937/13415 10.1016/j.gca.2006.11.008 Pergamon-Elsevier Science Ltd fulltext |
| spellingShingle | Vinograd, V. Burton, B. Gale, Julian Allan, N. Winkler, B. Activity-composition relations in the system CaCO3-MgCO3 predicted from static structure energy calculations and Monte Carlo simulations |
| title | Activity-composition relations in the system CaCO3-MgCO3 predicted from static structure energy calculations and Monte Carlo simulations |
| title_full | Activity-composition relations in the system CaCO3-MgCO3 predicted from static structure energy calculations and Monte Carlo simulations |
| title_fullStr | Activity-composition relations in the system CaCO3-MgCO3 predicted from static structure energy calculations and Monte Carlo simulations |
| title_full_unstemmed | Activity-composition relations in the system CaCO3-MgCO3 predicted from static structure energy calculations and Monte Carlo simulations |
| title_short | Activity-composition relations in the system CaCO3-MgCO3 predicted from static structure energy calculations and Monte Carlo simulations |
| title_sort | activity-composition relations in the system caco3-mgco3 predicted from static structure energy calculations and monte carlo simulations |
| url | http://hdl.handle.net/20.500.11937/13415 |