Impact of phase separation on the mechanical response of borosilicate glass: A hybrid Monte Carlo/molecular dynamics study

Abstract This study explores the effect of the degree of phase separation in borosilicate glass on its mechanical behavior utilizing a hybrid Monte Carlo/molecular dynamics simulation approach. By systematically varying the extent of phase separation, we investigate its impact on the glass's mechanical response under different loading conditions, including compression, simple shear, and tension. Our results demonstrate that the degree of phase separation significantly influences the mechanical performance of borosilicate glass, with optimal phase separation leading to enhanced compressive and shear strength but reduced tensile strength. A detailed atomic‐scale structural analysis reveals that key parameters, such as the distribution of three‐fold and four‐fold coordinated boron atoms, oxygen coordination environments, and Voronoi volumes, play a crucial role in local stress distribution, influencing the macroscopic mechanical properties, including Young's modulus and specific stiffness. This work provides fundamental insights into the structure‐property relationships of phase‐separated borosilicate glass, shedding light on the underlying mechanisms that govern its mechanical behavior and offering guidance for the design of optimized glass materials.