First Principles Calculations of Stress-Induced Structural Changes of Supercooled Borosilicate Glass

Abstract:

Unlike the traditional silicate glasses, borosilicate glasses behave differently because of the addition of boron atoms. Extensive studies have been carried out to understand the abnormal function of boron in glass network. However, it is not clear how the atomic structure of borosilicate glass changes under loading. This paper investigates the behaviour of borosilicate glass under uniaxial compression with the aid of ab initio simulations. Sodium borosilicate glass having 160 atoms and a mass density of 2.51 g/cm³ with composition 3Na₂O-B₂O₃-6SiO₂ were equilibrated first at 3500K, then at 2500K, 1500K, 1200K, 1000K, 825K and 625K. Structural analysis showed that at higher temperatures the sodium borosilicate liquid does not have a specific structure. At around 825 K (i.e. around T_g), boron network and silicon network form and remain stable even at a temperature of 625 K. When the supercooled sample at 825K was subjected to uniaxial compression, the stress along the compression direction first increases and then decreases with a change in boron structure, which could modify the behaviour of the borosilicate glass.

• Periodical: Key Engineering Materials (Volume 725)
• Pages: 399-404
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.725.399
• Online since: December 2016
• Authors: Kausala Mylvaganam, Wei Dong Liu, Liang Chi Zhang*
• Keywords: Borosilicate Glass, Compression, Density Functional Theory, Structure Changes

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