Interaction between vacancies and interstitial solutes (C, N, and O) in α − Fe : From electronic structure to thermodynamics

The interplay between vacancies ($V$) and interstitial solutes $X$ ($X=\text{C}$, N, and O) and its impact on thermodynamic properties of $\ensuremath{\alpha}\text{\ensuremath{-}}\mathrm{Fe}$ solid solutions are studied, starting from first principles calculations. A systematic comparison between…