Simulation of the local structure, mixing properties and stability of CaxSr1–xCO3 solid solutions by the interatomic potential methodстатья
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Дата последнего поиска статьи во внешних источниках: 10 августа 2015 г.
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