A new determination method of interatomic potential for sodium silicate glass simulations
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Abstract
An interatomic potential for the classical molecular dynamics (MD) simulation of sodium silicate glasses was proposed. The ionic charges for this interatomic potential were determined by Mulliken population analysis via the density functional theory (DFT) calculation of alkali silicate crystals. The Si-O interatomic potential energy curve was determined by molecular orbital (MO) calculation of SiO2 +. The results of classical MD simulations using the new interatomic potential were consistent with the experimental trends in interatomic distance, thermal expansion coefficient, molar volume, Si-O-Si bond angle distribution, and Qn ratio with respect to the sodium composition of the silicate glass. The proposed interatomic potential improves the reproducibility of the ring size distribution in silicate glasses compared to conventional potentials.
Journal
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- Journal of Non-Crystalline Solids
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Journal of Non-Crystalline Solids 466-467 29-36, 2017-07-01
Elsevier
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Keywords
Details 詳細情報について
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- CRID
- 1050001201680683904
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- NII Article ID
- 120006312484
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- NII Book ID
- AA00703560
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- HANDLE
- 10258/00009207
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- ISSN
- 00223093
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- Text Lang
- en
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- Article Type
- journal article
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- Data Source
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- IRDB
- CiNii Articles