Topology of Grain Boundary Networks

Nanocrystalline materials are polycrystals with an average grain size less than 100 nm. It is known that grain boundaries are very important for plastic deformation in nanocystalline materials, but little effort has focused on understanding how the grain boundary network influences mechanical behavior. My research focuses on studying the topology of grain boundary networks in nanocrystalline materials, in order to understand how these networks influence material performance and evolve under cyclic mechanical loading. Specifically, I will focus on developing analysis tools for atomistic modeling. A code will be created which can identify individual crystalline and measure their orientation relative to the simulation coordinates. These results will then allow the character of each grain boundary segment to be analyzed, in order to map the entire interfacial network. Molecular dynamic simulations being will then be used to track grain rotations and grain boundary sliding, as well as the evolution of grain boundary misorientation distribution, during cyclic loading. Once completed, this work will let researchers track structural features during testing and examine the three-dimensional boundary network.