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Activity–composition relations in the system CaCO3–MgCO3 predicted from static structure energy calculations and Monte Carlo simulations

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Title: Activity–composition relations in the system CaCO3–MgCO3 predicted from static structure energy calculations and Monte Carlo simulations
Authors: Vinograd, Victor L.1 v.vinograd@kristall.uni-frankfurt.de, Burton, Benjamin P.2, Gale, Julian D.3, Allan, Neil L.4, Winkler, Björn1
Source: Geochimica et Cosmochimica Acta. Feb2007, Vol. 71 Issue 4, p974-983. 10p.
Subjects: Monte Carlo method, Mathematical models, Thermodynamics, Physical & theoretical chemistry
Abstract: Abstract: Thermodynamic mixing properties and subsolidus phase relations of the rhombohedral carbonate system, (1− x)·CaCO3 − x ·MgCO3, were modelled in the temperature range of 623–2023K 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 4×4×1 supercell of calcite (a =19.952Å, c =17.061Å) 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. [Copyright &y& Elsevier]
Copyright of Geochimica et Cosmochimica Acta is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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An: 23868933
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Activity–composition relations in the system CaCO<subscript>3</subscript>–MgCO<subscript>3</subscript> predicted from static structure energy calculations and Monte Carlo simulations
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  Data: <searchLink fieldCode="JN" term="%22Geochimica+et+Cosmochimica+Acta%22">Geochimica et Cosmochimica Acta</searchLink>. Feb2007, Vol. 71 Issue 4, p974-983. 10p.
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  Data: <searchLink fieldCode="DE" term="%22Monte+Carlo+method%22">Monte Carlo method</searchLink><br /><searchLink fieldCode="DE" term="%22Mathematical+models%22">Mathematical models</searchLink><br /><searchLink fieldCode="DE" term="%22Thermodynamics%22">Thermodynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Physical+%26+theoretical+chemistry%22">Physical & theoretical chemistry</searchLink>
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  Data: Abstract: Thermodynamic mixing properties and subsolidus phase relations of the rhombohedral carbonate system, (1− x)·CaCO3 − x ·MgCO3, were modelled in the temperature range of 623–2023K 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 4×4×1 supercell of calcite (a =19.952Å, c =17.061Å) 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. [Copyright &y& Elsevier]
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  Data: <i>Copyright of Geochimica et Cosmochimica Acta is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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      – Type: doi
        Value: 10.1016/j.gca.2006.11.008
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      – Code: eng
        Text: English
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        PageCount: 10
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      – SubjectFull: Monte Carlo method
        Type: general
      – SubjectFull: Mathematical models
        Type: general
      – SubjectFull: Thermodynamics
        Type: general
      – SubjectFull: Physical & theoretical chemistry
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      – TitleFull: Activity–composition relations in the system CaCO3–MgCO3 predicted from static structure energy calculations and Monte Carlo simulations
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              Text: Feb2007
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              Y: 2007
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