Direct Diffusion through Interpenetrating Networks: Oxygen in Titanium
نویسندگان
چکیده
منابع مشابه
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 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 quanti...
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We calculate first-principles interaction energies between substitutional solutes and oxygen interstitials in a-titanium and predict the effect of solutes on oxygen diffusion from those interactions. Interaction between 45 solutes across the periodic table and three oxygen interstitial sites are calculated with density-functional theory. The interaction energies show distinct trends across the ...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2011
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.107.045504