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Thermodynamics of mixing in an isostructural solid solution: simulation methodologies and application to rutile-cassiteriteстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 19 июля 2016 г.
- Авторы: Xin Liu, Vinograd V.L., Xiancai Lu, Leonenko E.V., Eremin N.N., Rucheng Wang, Björn Winkler
- Журнал: American Mineralogist
- Том: 101
- Номер: 5
- Год издания: 2016
- Издательство: Mineralogical Society of America
- Местоположение издательства: United States
- Первая страница: 1197
- Последняя страница: 1206
- DOI: 10.2138/am-2016-5490
- Аннотация: The accuracies of two different approaches to model thermodynamic mixing properties of solid solutions are explored using the rutile-cassiterite solid solution as an example. Both methods employ an expansion of the configurational enthalpy in terms of pairwise interactions energies. In the first method the partition function is directly computed from the excess energies of all Ti/Sn configurations within a 2 × 2 × 4 supercell. In the second method the free energy of mixing is calculated by a thermodynamic integration of the thermally averaged enthalpies computed with the Monte Carlo method using an 8 × 12 × 16 supercell. The phase relations derived from Monte Carlo simulations agree well with the available experimental data, under the condition that the free energy is corrected for the effect of the excess vibrational entropy. The direct calculation of the partition function provides reasonable phase relations only when the configurational entropy is corrected to be consistent with the ideal mixing in the high-temperature limit. Advantages and drawbacks of the both approaches are discussed. The findings are generally applicable to models of isostructural solid solutions.
- Добавил в систему: Еремин Николай Николаевич