基于团簇结构模型的Na2O-Al2O3-SiO2三元体系熔体吉布斯混合摩尔自由能计算

doi:10.3866/PKU.WHXB201512281

Abstract

Abstract:

Based on the cluster model of molten ternary silicates, the thermodynamic properties, including entropy, enthalpy, and heat capacity of Na₂O-Al₂O₃-SiO₂ at 1473, 1873, and 2000 K were calculated by the modified neglect of differential overlap (MNDO/d) semi-empirical method based on the primitive assumption of clusters in the melt. The mixing free energies of the Na₂O-Al₂O₃-SiO₂ ternary system were derived. The mixing free energy of the Na₂O-Al₂O₃-SiO₂ ternary system is the sum of all the cluster units that exist according to the Boltzmann distribution law. The thermodynamic properties of this ternary silicate melt depend on its microstructure.

Key words: Na₂O-Al₂O₃-SiO₂, Cluster model, Melt, Molar mixing free energy

Yong-Kang LI,Jing-Lin YOU,Jian WANG,Min WANG,Nan MA,Guang-Chao WEI. Molar Gibbs Mixing Free Energy Calculation for a Na₂O-Al₂O₃-SiO₂ Ternary Melt Based on the Cluster Model[J]. Acta Phys. -Chim. Sin. 2016, 32(3), 631-637. doi: 10.3866/PKU.WHXB201512281

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Molar Gibbs Mixing Free Energy Calculation for a Na₂O-Al₂O₃-SiO₂ Ternary Melt Based on the Cluster Model

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Molar Gibbs Mixing Free Energy Calculation for a Na₂O-Al₂O₃-SiO₂ Ternary Melt Based on the Cluster Model