416 citations · 739 across the 4 of their papers we have counts for
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Au/TiO2(110) interfacial reconstruction stability from ab initio
Min Yu, Dallas R. Trinkle
We determine the stability and properties of interfaces of low-index Au surfaces adhered to TiO2(110), using density functional theory energy density calculations. We consider Au(1…
Prediction of thermal cross-slip stress in magnesium alloys from direct first principles data
Joseph A. Yasi, Louis G. Hector, Dallas R. Trinkle
We develop a first-principles model of thermally-activated cross-slip in magnesium in the presence of a random solute distribution. Electronic structure methods provide data for th…
First-principles data for solid-solution strengthening of magnesium: From geometry and chemistry to properties
Joseph A. Yasi, Louis G. Hector, Dallas R. Trinkle
Solid-solution strengthening results from solutes impeding the glide of dislocations. Existing theories of strength rely on solute-dislocation interactions, but do not consider dis…
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…