Henry H. Wu

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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)
a r t i c l e i n f o Scanning tunneling microscopy combined with molecular dynamics simulations reveals a dislocation-mediated island diffusion mechanism for Cu on Ag(111), a highly mismatched system. Cluster motion is tracked with atomic precision at multiple temperatures and diffusion barriers and prefactors are determined from direct measurements of hop(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)
A binary embedded-atom method (EAM) potential is optimized for Cu on Ag(111) by fitting to ab initio data. The fitting database consists of DFT calculations of Cu monomers and dimers on Ag(111), specifically their relative energies, adatom heights, and dimer separations. We start from the Mishin Cu–Ag EAM potential and first modify the Cu–Ag pair potential(More)
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