Integrated Computational Materials Engineering of Functional Materials Using Phase Field Methods

Central to designing new materials is the ability to link the processing of a material to its microstructure in alloys of commercial importance that typically that contain many elements and phases. For example, it is challenging to predict the morphologies of Li-dendrites that form during the charging process in Li-metal anodes, and the phase transformations that occur during lithiation in Ni(OH)2 where the -Ni(OH)2 phase converts to a lower-capacity β-Ni(OH)2 phase upon cycling in alkaline electrolytes. Phase field methods provide a flexible framework that can potentially address all of these critical processes, since the method can be used to predict complex morphologies and phase transformations. Moreover, new physics, e.g. stress, can easily be added, and topological transformations, such as domain merging and splitting, occur naturally. Most importantly, given the flexibility of the phase field models, it will be possible to address problems suggested by researchers at the Naval Research Laboratory. In order to foster close interactions, the postdoc supported by the program will spend 3 months per year at either location, and 9 months at Northwestern. In addition, the results of the simulations will be uploaded to the Navy Hyperthought system.