Citation: LI Yong-Kang, YOU Jing-Lin, WANG Jian, WANG Min, MA Nan, WEI Guang-Chao. 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. doi: 10.3866/PKU.WHXB201512281 shu

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

1.
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

Corresponding author: YOU Jing-Lin,
Received Date: 28 September 2015
Available Online: 28 December 2015
Fund Project: 国家自然科学基金重点项目(50932005) (50932005)国家自然科学基金(20973107,40973046) (20973107,40973046)上海科学技术委员会(12520709200) (12520709200)

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.
- Na₂O-Al₂O₃-SiO₂,
- Cluster model,
- Melt,
- Molar mixing free energy
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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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通讯作者: 陈斌, bchen63@163.com

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