Henry H Wu

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We calculate first-principles interaction energies between substitutional solutes and oxygen interstitials in a-titanium and predict the effect of solutes on oxygen diffusion from those interactions. Interaction between 45 solutes across the periodic table and three oxygen interstitial sites are calculated with density-functional theory. The interaction(More)
How impurity atoms move through a crystal is a fundamental and recurrent question in materials. The previous models of oxygen diffusion in titanium relied on interstitial lattice sites that were recently found to be unstable--leaving no consistent picture of the diffusion pathways. Using first-principles quantum-mechanical methods, we find three oxygen(More)
Lattice mismatch of Cu on Ag͑111͒ produces fast diffusion for " magic sizes " of islands. A size-and shape-dependent reptation mechanism is responsible for low diffusion barriers. Initiating the reptation mechanism requires a suitable island shape, not just magic sizes. Shape determines the dominant diffusion mechanism and leads to multiple clearly(More)
We demonstrate automated generation of diffusion databases from high-throughput density functional theory (DFT) calculations. A total of more than 230 dilute solute diffusion systems in Mg, Al, Cu, Ni, Pd, and Pt host lattices have been determined using multi-frequency diffusion models. We apply a correction method for solute diffusion in alloys using(More)
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