Understanding of Lithium-Borosilicate Glass System through MOT

Abstract

For the first time a qualitative approach is opted to understand the role of the chemical process of glass former and modifier through the concept of Molecular Orbital Theory (MOT). To begin with, systematically MO configurations and energy diagrams of di-lithium, boron and oxygen molecules along with Li₂O, B₂O₃, and SiO₂ followed by distribution of electrons/bonds by considering perfectly covalent and partially covalent bonds are given. Later, on addition of modifier Li₂O to B₂O₃ and SiO₂ bond restructuring and electron distribution and chemical bonding in Li₂O:B₂O₃:SiO₂ system along with the conditions of glass formation is dealt. It is understood that when glass formers have smaller softness value combined with modifiers having more hardness value then the bonds between them break, and forms the glass, systems possessing electrical conductivity due to mobility of cation (Li). Also glass structure is predicted on the basis of regression analysis.