Direct diffusion through interpenetrating networks: Oxygen in titanium

Details Direct diffusion through interpenetrating networks: Oxygen in titanium Direct diffusion through interpenetrating networks: Oxygen in titanium

2011-06-18

arxiv.org/abs/1106.3610v1

Phys. Rev. Lett. 107, 045504 (2011)

Physics

Condensed Matter

Materials Science

10 pages, 3 figures; additional supporting material

Scientific paper

10.1103/PhysRevLett.107.045504

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.

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