Theory and modeling of microstructural evolution in polycrystalline materials: Solute segregation, grain growth and phase transformations

To accurately predict microstructure evolution and, hence, to synthesis metal and ceramic alloys with desirable properties involves many fundamental as well as practical issues. In the present study, novel theoretical and phase field approaches have been developed to address some of these issues including solute drag and segregation transition at grain boundaries and dislocations, grain growth in systems of anisotropic boundary properties, and precipitate microstructure development in polycrystalline materials. The segregation model has allowed for the prediction of a first-order segregation transition, which could be related to the sharp transition of solute concentration of grain boundary as a function of temperature. The incorporating of interfacial energy and mobility as functions of misorientation and inclination in the phase field model has allowed for the study of concurrent grain growth and texture evolution. The simulation results were analyzed using the concept of local grain boundary energy density, which simplified significantly the development of governing equations for texture controlled grain growth in Ti-6Al-4V. Quantitative phase field modeling techniques have been developed by incorporating thermodynamic and diffusivity databases. The models have been validated against DICTRA simulations in simple 1D problems and applied to simulate realistic microstructural evolutions in Ti-6Al-4V, including grain boundary a and globular a growth and sideplate development under both isothermal aging and continuous cooling conditions. The simulation predictions agree well with experimental observations.