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Simulation of the Local Structure, Properties of Mixing, and Stability of Solid Solutions BaxSr1–xCO3 by the Interatomic Potential Methodстатья
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: 18 июля 2016 г.
- Авторы: Dudnikova V.B., Eremin N.N.
- Журнал: Physics of the Solid State
- Том: 58
- Номер: 6
- Год издания: 2016
- Издательство: Pleiades Publishing, Ltd
- Местоположение издательства: Road Town, United Kingdom
- Первая страница: 1101
- Последняя страница: 1107
- DOI: 10.1134/S1063783416060111
- Аннотация: The strontianite (SrCO3)–witherite (CaCO3) solid solutions have been simulated using the inter-atomic potential method. The dependences of the unit cell parameters, the unit cell volume, and the bulk modulus on the composition of the solid solution have been constructed. It has been shown that the unit cell volume and the bulk modulus exhibit negative deviations from the additivity. An analysis of the local structure of the solid solutions has been carried out. It has been found that, for the equimolar composition of the BaxSr1– xCO3 solid solution, the relaxations of the barium and strontium positions are equal to 60 and 56%, respectively. It has been established that the enthalpy of mixing is positive and, for the equimolar composition of the solid solution, reaches a maximum value of 3.4 kJ/mol. The obtained results have been compared with the experimental data. The solvus of the BaxSr1 – xCO3 system has been constructed based on the dependences of the Gibbs free energy on the composition in the temperature range from 300 to 1000 K.
- Добавил в систему: Еремин Николай Николаевич