Virtual material discovery for functional applications, through the use of DFT, cluster expansion and atomistic approaches combined with AI.
Virtual processing: Integration of modelling tools (atomistic, computational thermodynamics and kinetics, phase-field) to simulate the microstructural development of materials during processing.
Virtual testing of metallic alloys: Development, calibration and numerical implementation of microstructural-based constitutive models to predict the mechanical behaviour of single crystals. Simulation of the mechanical response of polycrystalline metals by means of FFT and FEM based polycrystalline homogenization.
Virtual testing of composites: Implementation of the constitutive models in finite element codes to simulate the mechanical behaviour of structural components.
Smart manufacturing: multiphysics models of autoclave and out-of-autoclave curing of composite materials accounting for porosity evolution during the process.
Simulation-based smart manufacturing processes.Sensoring and process control.
These approaches are applied to several materials, in particular
Light (Al, Mg and Ti) metallic alloys and their composites.
Multifunctional composite materials and structures.
Multiscale modelling of dendritic growth (dendritic needle network approach).
Numerical methods for solids (finite elements and FFT approaches).
Computational mechanics and micromechanics.
Material informatics for analysis of large material datasets.
Modelling and simulation of H2 embrittlement in metallic tanks and pipes.
Study of H2 diffusion mechanisms in metals.
Discovery of new catalysts for H2 production and fuel cells.
Discovery of new catalysts for CO2 reduction reaction.
Virtual design and testing of mechanical metamaterials.
Simulation of additive manufacturing process in metals, including macroscopic simulation of the thermo-mechanical process by multiphysics finite element models, microstructure evolution through phase-field and prediction of mechanical response using computational polycrystalline homogenization.
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