Molecular dynamics simulations on fracture toughness of Al2O3-SiO2 glass-ceramics.

Abstract Driven by bottom-up microstructure design approaches to enhance glass-ceramic mechanical performance, extensive molecular dynamics simulations on binary aluminosilicate (50Al 2 O 3 -50SiO 2) glasses with embedded circular and ellipsoidal nanocrystals have been conducted. Enhancement of fracture toughness K IC is widely observed and correlates with nanocrystal size, aspect ratio, relative position and angle of crystal surface to the crack tip. Crack penetration, deflection and nanocrystal cleavage are activated in different samples, leading to distinct variations in numerically measured K IC. The results provide building blocks for establishing a statistical model to encapsulate the cumulative effect of heterogeneous crystalline microstructures on the fracture behaviors in aluminosilicate glass-ceramics. Graphical abstract Unlabelled Image [ABSTRACT FROM AUTHOR]