The research program 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 program 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 optimize materials for a given application (virtual design). Moreover, experiments are also an integral part of the research program for the calibration and validation of the models at different length and time scales.
The expertise of the researchers in the program covers a wide range of simulation techniques at different scales (electronic, atomistic, mesocopic and continuum) and is supported by a high performance computer cluster.
The following are the main ICME research lines at IMDEA Materials Institute.
Virtual materials design, including virtual processing and virtual testing
- Light (Al, Mg and Ti) metallic alloys and their composites. Ni-based superalloys. Multifunctional composite materials and structures. Materials for energy generation and storage.
Materials modelling at different length and time scales
- First principles calculations. Molecular mechanics and molecular dynamics. Dislocation dynamics. Object and lattice Kinetic Monte Carlo. Computational thermodynamics and kinetics. Phase field. 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.
Multiscale materials modelling
- Bottom-up approaches (scale bridging). Development of modular multi-scale tools. High throughput screening integration. Concurrent models. Homogenization theory. Modelling and simulation of multiscale transport phenomena (application to advanced materials for batteries).
- Design & Simulation of Composite Structures (Dr. C. Lopes, Programme leader)
- Mechanics of Materials (Prof. J. LLorca)
- Multiscale Materials Modeling (Dr. J. Segurado)
- Computational Alloy Design (Dr. Y. Cui)
- Computational Solid Mechanics (Prof. I. Romero)
- Computational and Data-Driven Materials Discovery (Dr. M. Haranczyk)