Double-tough ceramics: Optimization-supported multiscale computational design

Abstract

To overcome the brittleness limitation of ceramics, various toughening mechanisms have been proposed. Some of the most remarkable, especially for oxides, include the tetragonal-to-monoclinic phase transformation leading to crack shielding in zirconia, and bioinspired brick-and-mortar microstructures fostering crack deflection. It has, however, proven challenging to incorporate both these mechanisms into a single all-ceramic material. In this work, we propose a computational methodology for the design of a material that combines these two toughening strategies, using a multiscale modeling approach that captures both their individual contributions and the overall fracture performance. This is achieved by developing an all-ceramic composite with a brick-and-mortar microstructure, in which the nanocrystalline mortar is transformation-toughened. Key factors influencing phase transformation, such as grain boundary properties, grain orientations, and kinetic coefficients, are analyzed, and the resulting transformation stress-strain behavior is incorporated into the microscale mortar constitutive model. We demonstrate that the synergistic effect of the two toughening mechanisms is achievable, and that it is an extremely effective strategy to boost fracture performance. The influence of brick size, mortar thickness, and properties of the constituent materials is then systematically investigated. Finally, a gradient-free optimization algorithm is employed to identify optimal geometric and material parameters, revealing that longer, thinner bricks with minimal mortar thickness provide the best fracture resistance. Optimal combinations of material properties are identified for given brick sizes and mortar thicknesses.