Computational materials science

Our research bridges atomic and continuum scales to understand and design materials through computation. Using molecular dynamics at the nanoscale and finite element modeling at the engineering scale, we connect fundamental mechanisms with macroscopic behavior. This multiscale approach enables us to capture how microstructure and defects govern material strength, durability, and function.

A key element is image-based modeling, where experimental data from microscopy and tomography are translated into digital models. These “digital twins” allow us to explore structure-property relationships under realistic conditions and provide predictive insight for material development. By combining multiscale simulations with experimental validation, we work toward designing resilient, sustainable, and high-performance materials for the future.