Grain boundary segregation of C, N and O in hcp titanium from first-principles
It is believed that grain boundary segregation of light interstitials can serve as possible mechanism of thermal stability in commercially pure nanostructured titanium alloys. In this paper, using first-principles calculations, we show that independent segregation of C, N and O atoms at Σ7 high angle grain boundary in α-Ti is energetically unfavourable. The presence of interstitial elements near and at the grain boundary interface results in the increase of the grain boundary width and specific formation energy.
cond-mat.mtrl-sci↗