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XX4.06 - Computational Prediction of Semi-coherent Interface Structures Using Mesoscale Models 
December 2, 2014   11:15am - 11:30am

We develop and validate a computational reduced order mesoscale model (ROMM) to predict misfit dislocation structures of semi-coherent fcc/bcc interfaces. Our method employs anisotropic elasticity theory to calculate elastic energy of the interface and uses it as a tool to predict the dislocation patterns at the interface. We validated the predictions of our ROMM by comparing to disregistery analysis of atomistic simulations. The elastic energy calculations from our computational model are in quantitative agreement with atomistic interfacial energy calculations. Our ROMM can be used for designing semicoherent interfaces with tailored properties.

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