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Materials Theory Award Talk Presentation: "Polycrystalline Microstructure At-Scale"  
December 2, 2013   12:15pm - 1:15pm

Polycrystals are prototypical microstructures – they are ubiquitous, the microstructure plays a key role in many properties, they evolve in response to a wide-range of driving force, and yet are amenable to theoretical analysis and simulation. I briefly review the classical 2d analyses of normal grain growth and our recent exact extension to all dimensions. We use this result to develop accurate simulations of the coarsening of a polycrystalline microstructure in 3d with up to one hundred million grains. This scale is comparable with macroscopic experimental samples and a scale that exceeds that of the largest three-dimensional experiments with microstructural resolution. The simulations allow us to discover new microstructural relationships and interpret new experiments. Next, I turn to the question of how polycrystalline microstructure affects the mechanical deformation of nanocrystalline wires. Here, we employ atomistic simulations with grain and sample sizes comparable to recent experiments. Because the simulations are on the experimental scale and have atomistic resolution, we gather new insights into the interaction between microstructure and a plethora of deformation mechanisms.

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