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Date of Award
Charge transfer complex material demonstrate morphological transitions while electro-crystallized on a substrate electrode under varying solute concentration and applied overpotential. It is hypothesized that variations in these parameters affect the thermodynamics and the kinetics of the electro-crystallization process. Having analysed these results, we resort to applying phase field crystal(PFC) model for our theoretical study. Our initial literature review laid foundation to consider PFC model as a powerful tool to study various aspect of crystallization process. In a PFC model the thermodynamic state of a system under study is defined in terms of Helmholtz free energy functional of density profile F=F[ρ(r)].Our numerical solution of the time-dependent PFC model demonstrates that the phase transition behaviour between a periodic crystal phase and a homogenous phase can be tuned by changing parameters within the PFC equation. These simulations also predicted the nature of the interface between solid/liquid phase at different simulation conditions. Moreover, it was evident from our results that solution of the PFC equation of motion through Fast Fourier Transform algorithm is computationally faster which facilitates the simulation of a large system.
Joshi, Deepak, "Engineering Crystallization Via Phase Field Crystal Model" (2017). Wayne State University Theses. 569.