Direct diffusion through interpenetrating networks: Oxygen in titanium

Henry H. Wu, Dallas R. Trinkle

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish (US)
Article number045504
JournalPhysical review letters
Volume107
Issue number4
DOIs
StatePublished - Jul 22 2011

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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