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It is believed that grain boundary segregation of light interstitials canserve as possible mechanism of thermal stability in commercially purenanostructured titanium alloys. In this paper, using first-principlescalculations, we show that independent segregation of C, N and O atoms at\Sigma 7 high angle grain boundary in \alpha-Ti is energetically unfavourable.The presence of interstitial elements near and at the grain boundary interfaceresults in the increase of the grain boundary width and specific formationenergy.

Grain boundary segregation of C, N and O in hcp titanium from first-principles