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Materials are uniquely complex mechanical systems that exhibit vastly different behavior at a wide range of length and time scales. To understand the properties that define bulk material behavior, to predict material response, and to design novel materials with engineered macroscopic properties, it is necessary to model the mechanics of materials across scales. The objective of the multiscale materials group is to use computational and analytical techniques to predictively model material behavior at all scales.
Atomistic methods such as molecular dynamics allow the prediction of atomic microstructures and connection to bulk material properties. The gap between the micro and mesoscale is bridged by the construction of multiscale models that inform continuum-level polycrystal simulations with atomic and lattice level information (such as crystal plasticity or the covariance model for grain boundary energy). Continuum polycrystal simulations can be subsequently used to determine bulk properties of a material in a truly multi-scale sense.
To conduct simulations of this scale, high performance computational methods must be explored that leverage modern heterogeneous computing architectures such as those provided by GPUs. The multiscale materials group addressis this challenge in order to facilitate the next generation of computational materials design and testing.