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Applied Computational Materials Modeling
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Ab initio modeling of alloy phase equilibria.- Use of computational thermodynamics to identify potential alloy compositions for metallic glass formation.- How does a crystal grow? Experiments, models and simulations from the nano- to the micro-scale regime.- Structural and electronic properties from first-principles.- Synergy between material, surface science experiments and simulations.- Integration of first-principles calculations, calphad modeling, and phase-field simulations.- Quantum approximate methods for the atomistic modeling of multicomponent alloys.- Molecular orbital approach to alloy design.- Application of computational and experimental techniques in intelligent design of age-hardenable aluminum alloys.- Multiscale modeling of intergranular fracture in metals.- Multiscale modeling of deformation and fracture in metallic materials.- Frontiers in surface analysis: Experiments and modeling.- The evolution of composition and structure at metal-metal interfaces: Measurements and simulations.- Modeling of low enrichment uranium fuels for research and test reactors.

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