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Ti-O-M interaction between oxygen and metal (M) substitution in titanium for oxygen diffusion change
(2013-05-28)
We calculate first-principles interaction energies between substitutional solutes and oxygen interstitials in α-titanium and predict the effect of solutes on oxygen diffusion from those interactions. Interaction between ...
Elemental vacancy diffusion for fcc and hcp structures
(2014-08-08)
This work demonstrates how databases of diffusion-related properties can be developed from high-throughput ab initio calculations. The formation and migration energies for vacancies of all adequately stable pure elements ...