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Ab initio determination of kinetics for atomic layer deposition modeling

dc.contributor.advisorAdomaitis, Raymond Aen_US
dc.contributor.authorRemmers, Elizabethen_US
dc.description.abstractA first principles model is developed to describe the kinetics of atomic layer deposition (ALD) systems. This model requires no fitting parameters, as it is based on the reaction pathways, structures, and energetics obtained from quantum-chemical studies. Using transition state theory and partition functions from statistical mechanics, equilibrium constants and reaction rates can be calculated. Several tools were created in Python to aid in the calculation of these quantities, and this procedure was applied to two systems- zinc oxide deposition from diethyl zinc (DEZ) and water, and alumina deposition from trimethyl aluminum (TMA) and water. A Gauss-Jordan factorization is used to decompose the system dynamics, and the resulting systems of equations are solved numerically to obtain the temporal concentration profiles of these two deposition systems.en_US
dc.titleAb initio determination of kinetics for atomic layer deposition modelingen_US
dc.contributor.publisherDigital Repository at the University of Marylanden_US
dc.contributor.publisherUniversity of Maryland (College Park, Md.)en_US
dc.contributor.departmentChemical Engineeringen_US
dc.subject.pqcontrolledChemical engineeringen_US
dc.subject.pqcontrolledMaterials Scienceen_US

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