A generalized numerical framework to simulate the fabrication of solar cells by physical vapor deposition was developed. Here, mechanisms of microstructural evolution such as evaporation, condensation, surface tension, surface tension anisotropy occur concurrently during the processing of a thin film and control properties and performance. The developed model combines the numerical efficiency and elegance of complementary but mutually exclusive numerical techniques to track the natural microstructural evolution that occurs during grain growth and coarsening, phase separation for multicomponent systems for both conserved and non-conserved formulations. We have successfully predicted the developed microstructure during growth and annealing, disorder phase transformations, including an analytical description of the nucleation and growth kinetics of individual isolated islands and in interaction of multiple neighboring islands (to simulate coarsening).
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A general purpose open source, Python-based framework, Gibbs, was developed to perform multiphysical equilibrium and kinetic calculations of material properties. The developed architecture allows to prototype symbolic and numerical representations of materials by starting from analytic models, tabulated experimental data, or Thermo-Calc data files. These constructions are based on the addition of arbitrary…
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The performance of emerging chemistries for LIBs in electric and hybrid vehicle applications is greatly limited by failure during long term battery cycling. As a part of this project, we are developing theoretical and numerical methodologies to understand the underlying chemomechanical mechanisms that control lithium intercalation and degradation. Of great interest is to develop strategies to prevent/minimize…
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