|
ИСТИНА |
Войти в систему Регистрация |
ФНКЦ РР |
||
Simulation of the local structure, mixing properties and stability of CaxSr1–xCO3 solid solutions 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: 10 августа 2015 г.
- Авторы: Dudnikova V.B., Urusov V.S., Eremin N.N.
- Журнал: Physics of the Solid State
- Том: 57
- Номер: 6
- Год издания: 2015
- Издательство: Pleiades Publishing, Ltd
- Местоположение издательства: Road Town, United Kingdom
- Первая страница: 1108
- Последняя страница: 1113
- DOI: 10.1134/S1063783415060104
- Аннотация: Strontianite (SrCO3)–aragonite (CaCO3) solid solutions have been simulated by the interatomic potential method. The composition dependences of the unit cell parameters, the unit cell volume, and elastic modulus have been constructed. It has been shown that the volume of the additive unit cell and elastic modulus show small negative deviations from additivity. The local structure of solid solutions has been analyzed. It has been established that the mixing enthalpy is positive and, for the equimolar composition, reaches a maximum of 2.45 kJ/mol. Based on the composition dependences of the Gibbs free energy for the temperature range of 300–650 K, the solvus of the system has been constructed. According to the obtained data, the solubility of aragonite in strontianite under environmental conditions is 5.5 mol %, while that of strontianite in aragonite is 2.8 mol %. The immiscibility region of the system vanishes at 450 K. The calculated results have been compared with the experimental data
- Добавил в систему: Еремин Николай Николаевич