Ab initio study of Ti-C precipitates in hcp titanium: Formation energies, elastic moduli and theoretical diffraction patterns

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

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

Abstract

The Ti-C system is poorly studied at low carbon concentrations (<1 at.%). This region is important because Ti-C dispersed phases can improve thermal stability of commercially pure nanostructured α-Ti alloys. We developed based on first principles new method which allows to predict formation of precipitates at low concentrations of impurities in metallic matrix. Using this method probabilities of formation of Ti-C phases in α-Ti were computed. It was found that most favourable phases at 200-800 K are Ti 2C and Ti3C2. Elastic moduli and diffraction patterns of most favourable Ti-C phases are also presented.

Original languageEnglish
Pages (from-to)434-441
Number of pages8
JournalComputational Materials Science
Volume65
DOIs
Publication statusPublished - Dec 2012
Externally publishedYes

Keywords

  • Density functional theory
  • Precipitation
  • Titanium alloys
  • Titanium carbide

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