the Key Project of National Natural Science Foundation of China(50932005);National Natural Science Foundation ofChina(20973107, 40973046);Shanghai Committee of Science and Technology, China(12520709200);CSIRO Minerals Down Under Flagship of Australia
Molar Gibbs Mixing Free Energy Calculation for a Na2O-Al2O3-SiO2 Ternary Melt Based on the Cluster Model
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 Physico-Chimica Sinica,2016,32(3):631-637.
State Key Laboratory of Advanced Special Steel, Shanghai Key Laboratory of Advanced Ferrometallurgy, School of Materials Science and Engineering, Shanghai University, Shanghai 200072, P. R. China
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.
