Revealing the grain boundary effect on interfacial adhesion in polycrystal Fe/Ni interfaces by using a multi-scale CZM-CPFEM approach

In layered structure, interface plays a significant role in property improvement, whereas its multiple factors at various length scales restricted further understanding. Previous research found a novel grain boundary (GB)-interface interaction: crack initiation locally occurred at the junctions between pre-existing GBs and interface. This leads to decreased interfacial strength. To clarify the mechanisms of such GB-interface interaction, the present study proposed a multi-scale cohesive zone model-crystal plasticity finite element method (CZM-CPFEM) model to investigate the effect of pre-existing GB on intrinsic bonding strength at atomic scale and interfacial stress distribution at micro scale, respectively. At atomic scale, interfacial fracture criteria were modelled according to Molecular Dynamics (MD)-based traction-separation relationships. The accuracy of CZMs was improved by considering both isothermal holding and tilting configuration effects. At micro scale, a practical interfacial microstructure was used to construct CPFEM models. Tensile simulations showed that the local stress concentration occurred at junctions, attributed to the anisotropic plastic deformation behaviours across the GB. On the other hand, weak bonding adhesion at the junction only affects the local crack initiation strength, showing insignificant impacts on the overall interfacial fracture behaviour.