Materials Modelling

Conventional approaches to materials development are costly, time consuming and often rely on trial-and-error. This represents a bottleneck in our societal development, especially slowing down urgently needed progress in energy efficiency, sustainability, and safety of materials, where an uncharted range of materials, processes and applications need to be explored.

Materials modelling is accelerating the discovery, design, and development of new materials technologies at a fraction of the cost. The tremendous capability for predictive insights from modelling and simulations by means of ever-growing computational capacities enable rapid screening and evaluation of candidate materials for targeted applications. Flanked with the experiments, computational materials science is a fundamental cornerstone of materials innovation.

The division of materials modelling performs meso-scale modelling and simulation to explore processing-microstructure-properties-performance relationships. In collaboration with our academic partners and industry, we research a broad range of topics from microstructure defect engineering, optimization of functional materials’ response, and the development of complex multi-component alloys using advanced multi-scale modelling approaches.

CALPHAD approaches, multi-phase-field methods, chemo-mechanics, fracture mechanics, and crystal plasticity are integrated to predict and design alloys and microstructures. While full-field simulations are used as a versatile tool to investigate microstructure evolution under various processing/performance conditions, mean-field and modern machine-learning approaches are applied to relate the microscopic features with collective macroscopic properties.

With our quantitative thermodynamic and kinetic simulations, we bridge the scales across experimental research and atomistic simulations (Materials Chemistry department and Materials Informatics division), with the goal to accelerate microstructural design, discovery, and safe applications.