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Showing 1 to 4 of 4 for “"Atomic Scale Simulation"”.
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Binding and diffusion of a silicon adatom on silicon (001) surface: An atomic scale simulation
… in this thesis, providing the atomistic scale details of the adatom-surface interactions, represent an improved understanding to the growth of a technologically important material and surface, Si(001). These results indicate that single-layer steps on Si(001) do not serve as good sinks …
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Improving radiation resistance of solid solutions by addition of defect trapping solutes: Atomistic simulations and continuum modeling
… interactions can greatly benefit from atomic scale simulation. Traditional Kinetic Monte Carlo (KMC) simulations are widely used to model diffusion of defects and solute. However, they are inefficient in solute-trapping systems. We developed an accelerated KMC algorithm and demonstrated …
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Lattice Vibration Study Of Silica Nanoparticle In Suspension
… and clustering of nanoparticles. In this work atomic scale simulation has been used to study possible mechanisms affecting the heat transfer characteristics of nanofluids. Molecular dynamics simulation for a single silica nanoparticle surrounded by water molecules has been performed. Periodic …
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Modeling mechanical properties – linking atomistics to continuum
A combination of atomistic simulations and experiments is used to study the microscopic deformation mechanisms of materials. Atomic scale simulation tools include molecular dynamics and density functional theory. The experiments involve uniaxial tension and compression tests on: (a) single crystals …