Zirconium carbide is of interest in nuclear and aerospace industries due to its extremely high melting point. Its properties are strongly affected by significant structural vacancies. Conventional CALPHAD-type phase diagram models do not directly consider such defects, and the widely-used C-Zr phase diagram  has been shown to be intrinsically incompatible with our physical understanding of structural point defects .
This work uses state-of-the-art first-principles calculations of defect-related properties [3,4] to inform development of specific Gibbs energy models for cases where many structural point defects are present. Incorporating such information directly into the thermodynamic database produces a more physically consistent description and may allow further predictive ability.
 A Fernández Guillermet. Journal of Alloys and Compounds, 217:69–89, 1995.
 T Davey. PhD thesis (Imperial College London), 2017.
 AI Duff, et al.; Physical Review B, 91(21):214311, 2015.
 TA Mellan, et al., Physical Review B, 98(17):174116, 2018.