Grain boundary segregation of C, N and O in hexagonal close-packed titanium from first principles

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

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

Grain boundary segregation of light interstitials is one possible mechanism of thermal stability in commercially pure nanostructured titanium alloys. This paper uses first-principles calculations to show that the independent segregation of C, N and O atoms at a Σ7 high angle grain boundary in α-Ti is energetically unfavourable. The presence of interstitial elements near the grain boundary plane increases the grain boundary width and the specific formation energy.

Original languageEnglish
Article number075009
JournalModelling and Simulation in Materials Science and Engineering
Volume21
Issue number7
DOIs
Publication statusPublished - Oct 2013
Externally publishedYes

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