Direct diffusion through interpenetrating networks: oxygen in titanium |
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Authors: | Wu Henry H Trinkle Dallas R |
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Affiliation: | Department of Materials Science and Engineering, University of Illinois, Urbana-Champaign, Illinois 61801, USA. |
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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. |
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