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

D. A. Aksyonov; A. G. Lipnitskii; Yu. R. Kolobov

doi:10.1088/0965-0393/21/7/075009

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

Materials Science 2015-06-15 v2 Computational Physics

Authors: D. A. Aksyonov , A. G. Lipnitskii , Yu. R. Kolobov

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Abstract

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 \Sigma 7 high angle grain boundary in \alpha-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.

Keywords

grain boundary segregation hcp titanium first-principles calculations interstitial atoms thermal stability formation energy grain boundary width

Cite

@article{arxiv.1302.4836,
  title  = {Grain boundary segregation of C, N and O in hcp titanium from first-principles},
  author = {D. A. Aksyonov and A. G. Lipnitskii and Yu. R. Kolobov},
  journal= {arXiv preprint arXiv:1302.4836},
  year   = {2015}
}

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