Direct diffusion through interpenetrating networks: Oxygen in titanium

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 lattice sites that were recently found to be unstable, making the diffusion pathways for oxygen unknown. Using first-principles quantum-mechanical methods, we find three oxygen interstitial sites in titanium, and quantify the multiple interpenetrating networks for oxygen diffusion. Surprisingly, no single transition dominates, but all contribute to diffusion.

Cu/Ag EAM Potential Optimized for Heteroepitaxial Diffusion from ab initio Data

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 to match the FCC/HCP site energy difference then include Cu-Cu pair potential optimization for the entire database. The optimized EAM potential reproduce DFT monomer and dimer relative energies and geometries correctly. In trimer calculations, the potential produces the DFT relative energy between FCC and HCP trimers, though a different ground state is predicted. We use the optimized potential to calculate diffusion barriers for Cu monomers, dimers, and trimers. The predicted monomer barrier is the same as DFT, while experimental barriers for monomers and dimers are both lower than predicted here. We attribute the difference with experiment to the overestimation of surface adsorption energies by DFT and a simple correction is presented. Our results show that the optimized Cu-Ag EAM can be applied in the study of larger Cu islands on Ag(111).