191 citations · 633 across the 8 of their papers we have counts for
8 papers
First-principles investigation on diffusion mechanism of alloying elements in dilute Zr alloys
Hai-Jin Lu, Henry Wu, Nan Zou +3
Impurity diffusion in Zr is potentially important for many applications of Zr alloys, and in particular for their use of nuclear reactor cladding. However, significant uncertainty…
The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion
Tam Mayeshiba, Henry Wu, Thomas Angsten +5
The MAterials Simulation Toolkit (MAST) is a workflow manager and post-processing tool for ab initio defect and diffusion workflows. MAST codifies research knowledge and best pract…
Thermal Diffusion Boron Doping of Single-Crystal Diamond
Jung-Hun Seo, Henry Wu, Solomon Mikael +7
With the best overall electronic and thermal properties, single crystal diamond (SCD) is the extreme wide bandgap material that is expected to revolutionize power electronics and r…
High-Throughput ab-initio Dilute Solute Diffusion Database
Henry Wu, Tam Mayeshiba, Dane Morgan
We demonstrate automated generation of diffusion databases from high-throughput density functional theory (DFT) calculations. A total of more than 230 dilute solute diffusion syste…
Direct diffusion through interpenetrating networks: Oxygen in titanium
Henry H. Wu, Dallas R. Trinkle
How impurity atoms move through a crystal is a fundamental and recurrent question in materials. The previous understanding of oxygen diffusion in titanium relied on interstitial la…
Island Shape Controls Magic-Size Effect for Heteroepitaxial Diffusion
Henry H. Wu, A. W. Signor, Dallas R. Trinkle
Lattice mismatch of Cu on Ag(111) produces fast diffusion for special "magic sizes" of islands. A size- and shape-dependent reptation mechanism is responsible for low diffusion bar…
Misfit-Dislocation-Mediated Heteroepitaxial Island Diffusion
A. W. Signor, Henry H. Wu, Dallas R. Trinkle
Scanning tunneling microscopy combined with molecular dynamics simulations reveal a dislocation-mediated island diffusion mechanism for Cu on Ag(111), a highly mismatched system. C…
Cu/Ag EAM Potential Optimized for Heteroepitaxial Diffusion from ab initio Data
Henry H. Wu, Dallas R. Trinkle
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 dime…