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
1. [1]
  (1)Ma, X. C.; Yu, C. M.; Cheng, G. G. Journal of Iron and Steel Research 2011, 5, 3. [马小春, 于春梅, 成国光. 钢铁研究学报, 2011, 5, 3.] doi: 10.3969/j.issn.1001-7208.2011.02.010
2. [2]
  (2) Zhang, J. Journal of Beijing University of Iron and Steel Technology 1988, 10, 412. [张鉴. 北京钢铁学院学报, 1988, 10, 412.] doi: 10.13374/j.issn1001-053x.1988.04.023
3. [3]
  (3) Lü, N. N.; Yu, J. K.; Su, C.; Wang, H. Z. Journal of Northeastern University Natural Science 2013, 34 (12), 1743.[吕宁宁, 于景坤, 苏畅, 王洪章. 东北大学学报(自然科学版), 2013, 34 (12), 1743.]
4. [4]
  (4) Mysen, B. O.; Lucier, A.; Cody, G. D. American Mineralogist2003, 88 (11-12), 1668. doi: 10.2138/am-2003-11-1206
5. [5]
  (5) Lin, P.; Pelton, A. Metallurgical Transactions B 1979, 10 (4), 667. doi: 10.1007/BF02662569
6. [6]
  (6) Masson, C. Journal of the American Ceramic Society 1968, 51(3), 134. doi: 10.1111/jace.1968.51.issue-3
7. [7]
  (7) Ottonello, G. Journal of Non-Crystalline Solids 2001, 282 (1), 72. doi: 10.1016/S0022-3093(01)00330-1
8. [8]
  (8) Zaitsev, A. I.; Arutyunyan, N. A.; Shaposhnikov, N. G.; Zaitseva, N. E.; Burtsev, V. T. Russ. J. Phys. Chem. 2006, 80(3), 335. doi: 10.1134/S0036024406030058
9. [9]
  (9) Glibin, V. P.; King, P. L. Calphad-Comput. Coupling Ph. Diagrams Thermochem. 2015, 49, 19. doi: 10.1016/j.calphad.2015.02.001
10. [10]
  (10) Neuville, D. R.; Cormier, L.; Massiot, D. Chemical Geology2006, 229 (1), 173. doi: 10.1016/j.chemgeo.2006.01.019
11. [11]
  (11) Yang, X. Y.; Vantomme, A.; Xiao, F. S.; Su, B. L.Catalysis Today 2007, 128 (3), 123. doi: 10.1016/j.cattod.2007.07.017
12. [12]
  (12) Liu, Q.; You, J. L.; Wang, Y. Y.; Wang, C. Y.; Wang, J.; Liu, X.W. Spectroscopy and Spectral Analysis 2013, 10, 31. [刘钦, 尤静林, 王媛媛, 王晨阳, 王静, 刘晓伟. 光谱学与光谱分析, 2013, 10, 31.] doi: 10.3964/j.issn.1000-0593(2013)10-2705-06
13. [13]
  (13) Wang, Y. Y.; You, J. L.; Jiang, G. C. Chinese Journal of Inorganic Chemistry 2008, 24 (5), 765. [王媛媛, 尤静林, 蒋国昌. 无机化学学报, 2008, 24 (5), 765.]
14. [14]
  (14) Wang, J.; You, J. L.; Wang, Y. Y. Journal of Synthetic Crystals2013, 3, 4. [王静, 尤静林, 王媛媛. 人工晶体学报, 2013, 3, 4.]
15. [15]
  (15) Wu, J.; Stebbins, J. F. Journal of Non-Crystalline Solids 2010, 356 (41), 2097. doi: 10.1016/j.jnoncrysol.2010.08.015
16. [16]
  (16) You, J.; Jiang, G.; Hou, H. Isomorphic Representations ofHyperfine Structure of Binary Silicates by Interior Stress, VibrationalWavenumber and Special Fractional Dimension. InJournal of Physics: Conference Series; IOP Publishing Ltd.: Singapore 2006; p 25.
17. [17]
  (17) You, J. L.; Jiang, G. C.; Hou, H. Y. Journal of Raman Spectroscopy 2005, 36 (3), 237. doi: 10.1002/jrs.1287
18. [18]
  (18) Wang, W.; You, J. L. Thermodynamic Calculation for LiO₂-SiO₂ and Na₂O-SiO₂ Binary Melt Based on Cluster StructureModel of Molten Silicates. Shanghai University, Shanghai, 2009. [王威, 尤静林. 基于团簇结构模型的Li₂O-SiO₂、Na₂O-SiO₂二元系熔体的热力学性质计算[D]. 上海: 上海大学, 2009.]
19. [19]
  (19) Park, S. Y.; Lee, S. K. Geochimica Et Cosmochimica Acta2014, 147, 26. doi: 10.1016/j.gca.2014.10.019
20. [20]
  (20) Neuville, D.; Cormier, L.; Ligny, D. American Mineralogist2008, 93 (1), 228. doi: 10.2138/am.2008.2646
21. [21]
  (21) You, J. L.; Wang, Y. Y.; Jiang, G. C.; Xie, J.; Yu, X. H.; Mo, X.X. Quantum Chemistry ab initio Calculation Study ofStructure and Raman Spectra of Aluminosilicates. In Xxii International Conference on Raman Spectroscopy, Proceedings of the AIP Conference, Boston, America, Aug 8-13, 2010; Champion, P. M., Ziegler, L. D. Eds.; Elsevier: USA, 2010.
22. [22]
  (22) Segall, M.; Linda, P.; Probert, M. Materials Studio, Version5.5; Accelrys: American, 2010.
23. [23]
  (23) Thiel, W.; Voityuk, A. A. Theoretica Chimica Acta 1992, 81(6), 391. doi: 10.1007/BF01134863
24. [24]
  (24) Thiel, W.; Voityuk, A. A. The Journal of Physical Chemistry1996, 100 (2), 616. doi: 10.1021/jp952148o
25. [25]
  (25) Farnan, I.; Stebbins, J. Journal of the American Chemical Society 1990, 112 (1), 32. doi: 10.1021/ja00157a008
26. [26]
  (26) Rui, L. Physical Chemistry of Inorganic Materials; ChineseConstruction Industry Press: Beijing, 1986; p 194. [瑞伦. 无机材料物理化学. 北京: 中国建筑工业出版社, 1986: 194.]
27. [27]
  (27) Roine, A. HSC Chemistry, Ver 6.1; OutokumpuOy: Finland, 2002.
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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