Characterization and Simulation of Nanoscale Catastrophic Failure of Metal/Ceramic Interfaces

[Image: see text] The catastrophic failure of metal/ceramic interfaces is a complex process involving the energy transfer between accumulated elastic strain energy and many types of energy dissipation. To quantify the contribution of bulk and interface cohesive energy to the interface cleavage fracture without global plastic deformation, we characterized the quasi-static fracture process of both coherent and semi-coherent fcc-metal/MgO(001) interface systems using a spring series model and molecular static simulations. Our results show that the theoretical catastrophe point and spring-back length by the spring series model are basically consistent with the simulation results of the coherent interface systems. For defect interfaces with misfit dislocations, atomistic simulations revealed an obvious interface weakening effect in terms of reduced tensile strength and work of adhesion. As the model thickness increases, the tensile failure behaviors show significant scale effects—thick models tend to catastrophic failure with abrupt stress drop and obvious spring-back phenomenon. This work provides insight into the origin of catastrophic failure at metal/ceramic interfaces, which highlights a pathway by combining the material and structure design to improve the reliability of layered metal–ceramic composites.