Integrated Computational Materials Engineering​

Goal and Vision

The research programme on Integrated Computational Materials Engineering (ICME) is aimed at integrating all the available simulation tools into multiscale modelling strategies capable of simulating processing, microstructure, properties and performance of engineering materials, so new materials can be designed, tested and optimized before they are actually manufactured in the laboratory. The focus of the programme is on materials engineering, i.e. understanding how the microstructure of materials develops during processing (virtual processing), the relationship between microstructure and properties (virtual testing) and how to optimise materials for a given application (virtual design). Moreover, experiments are also an integral part of the research programme for the calibration and validation of the models at different length and time scales. The expertise of the researchers in the programme covers a wide range of simulation techniques at different scales (electronic, atomistic, mesocopic and continuum) and is supported by a high performance computer cluster.


Main research lines

  • Light (Al, Mg and Ti) metallic alloys and their composites. Ni-based superalloys. Multifunctional composite
    materials and structures. Materials for energy generation and storage.
  • First principles calculations. Molecular mechanics and molecular dynamics. Dislocation dynamics. Object and lattice Kinetic Monte Carlo. Computational thermodynamics and kinetics. Phase field. Multiscale modelling of dendritic growth (dendritic needle network approach). Numerical methods for solids (finite elements and other approximations for solid mechanics). Computational micromechanics. Computational mechanics. Material informatics for analysis of large material datasets. Data-driven materials design.
  • Bottom-up approaches (scale bridging). Development of modular multi-scale tools. High throughput screening
    integration. Concurrent models. Homogenisation theory. Modelling and simulation of multiscale transport phenomena (application to advanced materials for batteries).