Application of the Sanderson Method to the Calculation of Bonding Energies in Oxide Glass-Forming Systems
Source abstract
Abstract
The application of the Sanderson method to the calculation of bonding energies of oxide systems in different states of aggregation is considered. In the framework of this method, the bonding energies of different oxides and oxide glass-forming systems are calculated with the inclusion of the second coordination sphere. The reliability of the calculations performed by the Sanderson method for bonding energies of oxide glass-forming systems is illustrated by comparing the obtained results with the available experimental data and theoretical values determined by other computational techniques.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Glass properties and applications · Material Science and Thermodynamics
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (11)
Show source-provided references
1. Sanderson, R.T., Chemical Bonds and Bond Energy, New York: Academic, 1976.
2. Madelung, O., Teoriya tverdogo tela (The Theory of Solids), Moscow: Nauka, 1980.
3. Bank dannykh termodinamicheskikh velichin IVTANTERMO (elektronnaya versiya) [IVTANTERMO Database on Thermodynamic Quantities (Electronic Version)].
4. Issledovaniya pri vysokikh temperaturakh (High-Temperature Investigations), Kirillin, V.A. and Sheindlin, A.E., Eds., Moscow: Inostrannaya Literatura, 1962.
5. Pople, J.A., Santry, D.P., and Segal, G.A., Approximate Self-Consistent Molecular Orbital Theory, J. Chem. Phys., 1965, vol. 43, no. 19, pp. 129–138.10.1063/1.1701475 ↗
6. Dewar, M.J.S., Zoebisch, E.G., Healy, E.F., and Stewart, J.J.P., AM1: A New General-Purpose Quantum-Mechanical Molecular Model, J. Am. Chem. Soc., 1985, vol. 107, no. 26, pp. 3902–3929.10.1021/ja00299a024 ↗
7. Clark, T., A Handbook of Computational Chemistry, New York: Wiley, 1985. Translated under the title Komp'yuternaya khimiya, Moscow: Mir, 1990.
8. Mulliken, R.S., Magic Formula, Structure of Bond Energy, and Isovalent Hybridization, J. Phys. Chem., 1952, vol. 56, no. 3, pp. 295–311.10.1021/j150495a002 ↗
9. Mulliken, R.S., Overlap Integrals and Chemical Binding, J. Am. Chem. Soc., 1950, vol. 72, no. 10, pp. 4493–4503.10.1021/ja01166a045 ↗
10. Bukhtoyarov, O.I., Prediction of the Structure and Properties of Metallurgical Melts by Computer Simulation Methods, Doctoral Dissertation, Kurgan, 1989.
11. Stolyarova, V.L., Thermodynamic Properties and Evaporation of Melts in Oxide Systems and Materials, Doctoral Dissertation, St. Petersburg, 1992.