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

Abstract The Ti–C system is poorly studied at low carbon concentrations ( 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 2 C and Ti 3 C 2 . Elastic moduli and diffraction patterns of most favourable Ti–C phases are also presented.