title: Direct diffusion through interpenetrating networks: oxygen in titanium.
abstract: 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 interstitial sites in titanium, and quantify the multiple interpenetrating networks for oxygen diffusion. Surprisingly, all transitions contribute to diffusion.
authors.affiliation: Department of Materials Science and Engineering, University of Illinois, Urbana-Champaign, Illinois 61801, USA.
authors.forename: Henry H
authors.initials: HH
authors.lastname: Wu
authors.forename: Dallas R
authors.initials: DR
authors.lastname: Trinkle