MODIFICATION OF LANTHANUM OXIDE La 2 O 3  ON THE STRUCTURE OF SUPRASTRUCTURAL UNITS IN ALKALI BORATS

B. S. Vorontsov; Воронцов Б. С.; V. V. Moskvin; Москвин В. В.; I. A. Babina; Бабина И. А.

doi:10.31857/S0235010623030118

MODIFICATION OF LANTHANUM OXIDE La₂O₃ ON THE STRUCTURE OF SUPRASTRUCTURAL UNITS IN ALKALI BORATS

Authors: Vorontsov B.S.¹, Moskvin V.V.¹, Babina I.A.²
Affiliations:
1. Kurgan State University
2. South Ural State University (National Research University)
Issue: No 3 (2023)
Pages: 241-249
Section: Articles
URL: https://rjraap.com/0235-0106/article/view/661294
DOI: https://doi.org/10.31857/S0235010623030118
EDN: https://elibrary.ru/PRFFNS
ID: 661294

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Abstract

It shows a significant change in structurally sensitive properties in the experiment of modifying a melt (or glass) of the B₂O₃–Na₂O system with lanthanum oxide La₂O₃ with the destruction of superstructural units when lanthanum atoms hit, since small additions of rare earth metal oxides lead to a significant change in the properties of alkali borate melts. Molecular models of some of the superstructural units, the structure and properties of which were calculated by semi-empirical quantum chemical methods with MNDO and PM7 parameters: as a result of the optimization procedure, both methods lead to models that are qualitatively close, but differ in bond lengths, and practically the same value of heat of formation. The superstructural unit of the considered type is preserved, while its characteristics change: the volume occupied by it increases, the newly formed bond is less strong and its ionic degree is greater.

Keywords

structural fragments, lanthanum atom, molecular models, modification, superstructural units, model experiment

References

Krogh-Moe J. Interpretation of the infra-red spectra of boron oxide and alkali borate glasses // Phis. Chem. Glasses. 1965. 6. № 2. P. 45–54.
Wright A.C., Sinclair R.N., Crimley D.I., Hulme R.A., Vedishcheva N.M., Shakhmatkin B.A., Hannon A.C., Feller S.A., Meyer B.M., Royle M.L., Wilkerson D.L. Borate glasses, superstructural units and the random network theory 1 // Glass Physics and Chemistry. 1996. 22. № 4. Р. 268–278.
Osipova L.M., Osipov A.A., Bykov V.N. Struktura vysoko-shchelochnykh rasplavov litiyevoboratnoy sistemy po dannym kolebatel’noy spektroskopii [The structure of high-alkaline melts of the lithium-borate system according to vibrational spectroscopy data] // Fizika i khimiya stekla. 2007. 33. № 5. P. 669–677. [In Russian].
Istomin S.A., Khokhryakov A.A., Ivanov A.V., Chentsov V.P., Ryabov V.V., Korchemkina N.V. Plotnost’ natriyevoboratnykh rasplavov, soderzhashchikh mekhanoaktivirovannyye dobavki oksidov RZE (La, Ce, Pr, Nd) [Density of sodium borate melts containing mechanically activated additives of REE oxides (La, Ce, Pr, Nd)] // Tr. XII Rossiyskogo seminara “Komp’yuternoye modelirovaniye fiziko-khimicheskikh svoystv stekol i rasplavov”, Kurgan. 2014. P. 84–85. [In Russian].
Ryabov V.V., Istomin S.A., Ivanov A.V., Payvin A.S. Vyazkost’ natriyevoboratnykh rasplavov, soderzhashchikh mekhanoaktivirovannyye dobavki oksidov RZE (La, Ce, Pr, Nd, De, Ho) [Viscosity of sodium borate melts containing mechanically activated additives of REE oxides (La, Ce, Pr, Nd, De, Ho)] // Tr. XII Rossiyskogo seminara “Komp’yuternoye modelirovaniye fiziko-khimicheskikh svoystv stekol i rasplavov”, Kurgan. 2014. P. 87–88. [In Russian].
Stewart J.J.P. Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters // J. Molecular Modeling. 2013. 19. № 1. P. 1–32.
Bol’shaya entsiklopediya nefti i gaza [Big encyclopedia of oil and gas]. http://ngpedia.ru [In Russian].
Spravochnik khimika [Handbook of a chemist] http://ngpedia.ru [In Russian].
Krogh-Moe J. Interpretation of the infra–red spectra of boron oxide and alkali borate glasses // Phis. Chem. of Glasses. 1965. 6. № 2. P. 46–54.
Uchida N., Maekawa T., Yokokawa T. An application of MNDO calculation to borate polyhedral // J. Non-crystalline Solids. 1985. 74. P. 25–36.
Vorontsov B.S., Solodovnikov V.M., Usanin Y.M. MNDO investigation of electronic parameters in silicate and boroxol molecular groups // Summaries of X National scientific and technical conference “Glass and fine ceramics”. Bulgaria. Varna. 1990. P. 143–144.
De war M.J.S, Thiel W. Ground states of molecules. The MNDO method. Approximations and parameters // J. Amer. Chem. Soc. 1977. 99. № 15. P. 4899–4907.
Stewart J.J.P. Optimization of parameters for semi-empirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters // J. Molecular Modeling. 2013. 19. № 1. P. 1–32.
Stewart J.J.P. MOPAC 2012 // Stewart Computation Chemistry. Colorado Springs, CO, USA. 2012. http://OpenMOPAC.net.