Atomistic Understanding of Ion Exchange Strengthening of Boroaluminosilicate Glasses: Insights from Molecular Dynamics Simulations and QSPR Analysis

Ion exchange (IOX) is an effective and widely used method to enhance mechanical properties of various glass products ranging from the touch screen of consumer electronics to window shields of airplanes and spacecrafts. IOX or chemical strengthening is achieved through the creation of a compressive surface layer on the glass product. Although widely studied experimentally, the fundamental understanding of the IOX strengthening process is still limited. In this work, we have applied large-scale atomistic simulations to understand IOX-induced mechanical property changes and their relation to the glass composition and structural characteristics. Two series of borosilicate glasses are studied to elucidate the composition effect, with boron oxide for silica and alumina for silica substitutions, respectively, on the mechanical properties of different levels of K+ to Na+ ion exchanges by using molecular dynamics (MD) simulations with a set of recently developed effective partial charge potentials. The linear network dilation coefficient (LNDC), a common measure of IOX behaviors, was calculated for each of the glass compositions. Quantitative structural property relationship (QSPR) analysis based on the MD-generated structural features was used to establish the structure-property correlations of mechanical and other properties. The results show strong composition dependence of the LNDC, hence the suitability of IOX strengthening. This behavior is discussed based on glass structure features of the glasses. It was found that glass compositions with a higher amount of mixed glass formers, higher network connectivity, and less complex components tend to show higher calculated LNDC and higher surface compressive stress. MD simulations, in combination with QSPR analysis, can thus provide atomistic insights into how the glass composition and structural characteristics affect IOX behaviors.