Thermodynamic modelling of M2O-SiO2 (М – Li, Na, K) melts as applying to mixed alkali systems
Source abstract
Abstract
Abstract A Gibbs energy minimisation approach is used to study silicate melts of Li2O–SiO2, Na2O–SiO2, K2O–SiO2 and Li2O–K2O–SiO2 systems. The list of possible components includes 0.5M2Si2O5, M2SiO3, 0.5M6Si2O7 and M4SiO4, where М = Li, Na, K. The thermodynamic functions are assumed to be equal to those of silicon-oxygen tetrahedra Q3–Q0. The structural unit Q4 corresponds to the thermodynamic functions of pure SiO2. Li2O–K2O–SiO2 melts containing 33 and 40 mol.% of alkali oxide are studied according to a mixed alkali system model. The correspondence of the developed models with actual systems was determined by comparing the results of thermodynamic modelling with experimental Raman spectroscopy melt data along with the limits of their applicability.
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Research context
OpenAlex topics: Glass properties and applications · Nuclear materials and radiation effects · Zeolite Catalysis and Synthesis
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (64)
Show source-provided references
1. A new model linking elastic properties and ionic conductivity of mixed network former glasses10.1039/C7CP04534D ↗
2. Chapter 14 – silicate glasses under ultrahigh pressure conditions
3. High-pressure effect in vis-NIR emission of Sm3+-doped GeO2-PbO Glasses10.1021/acs.jpcc.7b10295 ↗
4. Castro · 2017
5. The mixed modifier effect in ionic conductivity and mechanical properties for xMgO-(50-x)CaO-50SiO2 glasses10.1016/j.jnoncrysol.2017.01.017 ↗
6. Raman spectroscopy study of pressure-induced structural changes in sodium borate glass10.1016/j.jnoncrysol.2016.04.023 ↗
7. Theory of molecular size distribution In multichain polymers10.1139/v70-006 ↗
8. On complex anions in the molten slags., Stroenie i svoistva metallurgicheskikh rasplavov: sb. tr
9. Activities of ions in silicate melts
10. B. Pretnar, Beitrag zur Ionentheorie der Silikatschmelzen, BBPC Berichte der Bunsengesellschaft für physikalische Chemie 72(7) (1968) 773-778.10.1002/bbpc.19680720708 ↗
11. Silicate melts—melted polyelectrolytes
12. Chapter 7 – structure of metal oxide-silica systems
13. Structure of silicate melts: Raman spectroscopic data and thermodynamic simulation results10.1134/S0016702909110020 ↗
14. A thermodynamic approach to the modeling of physical properties of oxide glasses
15. Thermodynamic simulation of the behavior of network-modifying cations in multicomponent silicate melts10.1134/S0016702910110066 ↗
16. Thermodynamic modelling of the structure of glasses and melts: Single-component, binary and ternary systems10.1016/S0022-3093(01)00683-4 ↗
17. Can thermodynamics relate the properties of melts and glasses to their structure10.1016/S0022-3093(01)00674-3 ↗
18. An equation of state for silicate melts. I. Formulation of a general model
19. The pMELTS: a Revision of MELTS for improved calculation of phase relations and major element partitioning related to partial melting of the mantle to 3 GPa
20. Modeling chemical mass-transfer in geochemical processes: thermodynamic relations, conditions of equilibria and numerical algorithms10.2475/ajs.297.8.767 ↗
21. Physicochemical models of formation of gold-silver mineralization at the Rogovik deposit (Northeastern Russia)10.1016/j.oregeorev.2017.10.017 ↗
22. Specifics of representation of thermodynamic functions in the method of thermodynamic potential minimization10.1134/S003602361307005X ↗
23. Extrapolation of thermodynamic functions in calculation of phase equilibria by the Gibbs energy minimization method10.1134/S0036023613100021 ↗
24. GEM-Selektor geochemical modeling package: revised algorithm and GEMS3K numerical kernel for coupled simulation codes
25. zeo19: A thermodynamic database for assessing zeolite stability during the corrosion of nuclear waste immobilization glasses10.1038/s41529-019-0106-1 ↗
26. Lothenbach · 2019 · 115 · 472
27. Magnesium and calcium silicate hydrates, Part I: investigation of the possible magnesium incorporation in calcium silicate hydrate (C-S-H) and of the calcium in magnesium silicate hydrate (M-S-H)10.1016/j.apgeochem.2017.12.005 ↗
28. Magnesium and calcium silicate hydrates, part II: Mg-exchange at the interface “low-pH” cement and magnesium environment studied in a C-S-H and M-S-H model system10.1016/j.apgeochem.2017.12.006 ↗
29. Yungman · 1999 · 768
30. Gurvich · 1989 · 340
31. M.W. Chase, JANAF thermochemical tables, Washington, 1985, p. 926.
32. Thermodynamic database MALT for Windows with gem and CHD10.1016/S0364-5916(02)00032-9 ↗
33. R.C. Arthur, H. Sasamoto, M. Shibata, M. Yui, A. Neyama, Development of Thermodynamic Databases for Geochemical Calculations, Japan Nuclear Cycle Development Institute1999.
34. FactSage thermochemical software and databases, 2010–201610.1016/j.calphad.2016.05.002 ↗
35. Linstrom · 2020
36. Optimization of binary thermodynamic and phase diagram data10.1007/BF02670872 ↗
37. The Gibbs free energy of mixing of natural silicate liquids; an expanded regular solution approximation for the calculation of magmatic intensive variables10.1007/BF00371280 ↗
38. A thermodynamic model for multicomponent melts, with application to the system CaO-Al2O3-SiO210.1016/0016-7037(84)90094-2 ↗
39. Tupitsyn · 2009
40. Methods for calculating and matching thermodynamic properties of silicate and borate compounds, Chem «Bulletin of the South Ural State University series10.14529/chem170105 ↗
41. Physicochemical model as a method for calculating and making consistent thermodynamic properties of structural units in alkali silicate melts10.1134/S0036023615090107 ↗
42. Anfilogov · 2005
43. Koroleva · 2009 · 154
44. Structure of Na2O–SiO2 melts as a function of composition: in situ Raman spectroscopic study
45. The structure of lithium silicate melts revealed by high-temperature Raman spectroscopy10.1080/00387010.2017.1316743 ↗
46. The structural groups of alkali silicate glasses determined from 29Si MAS-NMR10.1016/0022-3093(91)90400-Z ↗
47. Effects of temperature on the structures of silicate liquids: 29Si NMR results10.1016/0016-7037(88)90034-8 ↗
48. Structure and properties of alkali silicate melts at magmatic temperatures10.1127/ejm/5/3/0393 ↗
49. Structure and phase transformation of alkali silicate melts analysed by Raman spectroscopy10.1080/4786430410001725890 ↗
50. Quantitative Raman spectroscopy: high-temperature speciation of potassium silicate melts10.1016/j.jnoncrysol.2007.06.031 ↗
51. Silicate melts at magmatic temperatures-in-situ structure determination to 1651°C and effect of temperature and bulk composition on the mixing behavior of structural units10.1007/BF00307725 ↗
52. Structure of rapidly quenched Li2O-SiO2 glasses
53. Mixed alkali effect in silicate glass structure: viewpoint of 29Si nuclear magnetic resonance and statistical mechanics10.1021/acs.jpcb.0c07980 ↗
54. Mixed alkali/alkaline earth-silicate glasses: physical properties and structure by vibrational spectroscopy10.1111/ijag.13101 ↗
55. Mixed alkali silicophosphate oxynitride glasses: structure-property relations10.1016/j.jnoncrysol.2017.02.011 ↗
56. Local structure of alkalis in mixed-alkali borate glass to elucidate the origin of mixed-alkali effect10.1016/j.jascer.2015.09.002 ↗
57. Synthesis and vibrational investigation of lithium magnesium metaborate glasses
58. Understanding the mixed alkali effect on the sinterability and in vitro performance of bioactive glasses10.1016/j.jeurceramsoc.2020.11.020 ↗
59. Fundamental questions relating to ion conduction in disordered solids10.1088/0034-4885/72/4/046501 ↗
60. EXAFS and the structure of glass10.1016/0022-3093(85)90289-3 ↗
61. The dynamic structure model for ion transport in glasses10.1016/0022-3093(94)90647-5 ↗
62. Mixed alkali effects in ionic conductors: a new model and computer simulations10.1016/0022-3093(91)90735-O ↗
63. Melting and premelting of silicates: Raman spectroscopy and X-ray diffraction of Li2SiO3 and Na2SiO310.1007/BF00220727 ↗
64. Distribution of cations between silicate polyanions of different constitution according to Raman spectroscopy data