Multiscale interface model for design of nano-microstructures in hard materials

Multiscale materials modelling is an emerging field promising to drastically change discovery, design and optimization of hard materials. We propose and demonstrate via a use case a multiscale modelling concept for WC-Co based hard materials, where we introduce a hierarchical approach exploiting various modelling methodologies and in-situ HR-SEM characterization results for model construction. As a result, with respect to design of WC-Co hard materials and especially microstructural interface features a high degree of refinement and realism in modelling the materials can be obtained, and the following effects systematically studied in materials-by-design type analyses. The approach enables the exploitation of both atomistic and microstructural scale information in establishing structure to property causalities for hard materials in a virtual computing environment, simultaneously incorporating atomistic scale interface features and microstructure scale material morphology and their interactions in designing innovative hard material products.