Grain boundary segregation of C, N and O in hexagonal close-packed titanium from first principles
作者： D A Aksyonov , A G Lipnitskii , Yu R Kolobov
DOI: 10.1088/0965-0393/21/7/075009
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摘要: Grain boundary segregation of light interstitials is one possible mechanism thermal stability in commercially pure nanostructured titanium alloys. This paper uses first-principles calculations to show that the independent C, N and O atoms at a ?7 high angle grain ?-Ti energetically unfavourable. The presence interstitial elements near plane increases width specific formation energy.
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