Metallic Materials in MaSC

Metals remain one of the pillars of modern sustainable engineering, traditionally associated with excellent plastic behaviour, preventing catastrophic failure, and outstanding electrical and thermal characteristics. During the last few decades, a number of new complex-structure metallic materials have been manufactured, including nanocrystalline, high-entropy alloys, and metal matrix composites. Despite their unprecedented blend of physical and mechanical characteristics, optimisation of modern alloys and composites for particular applications is hindered by the absence of effective simulation strategies that embrace their multiscale and multidimensional structural complexity, as well as local residual stress concentrators. Moreover, plastic flow instabilities and the formation of shear bands make the development of plastic flow in these materials too complex for traditional modelling approaches.
The novel state-of-the-art methodologies being developed in our research group allow very efficient microstructure engineering combining algebraic topology, graph theory, and advanced computational methods. We propose the next generation of tools for microstructure characterisation and design of advanced alloys for extreme environments. The material models, comprising millions of microstructure elements—such as grains, interfaces, and their line junctions—provide a detailed representation of the material’s internal architecture. It allows for the simulation of a broad range of mechanical processes, from severe plastic deformation and impact dynamic loadings to irradiation, corrosion, and welding processes, paving the way toward data-driven, physically grounded materials engineering.