First-principles study of phase stability and temperature-dependent mechanical properties of (Cr, M)23C6 (M = Fe, Mo) phases

Although Cr-rich (Cr, M)23C6 (M = Fe, Mo) carbides as ineluctable precipitates dramatically affect the mechanical performances of advanced materials such as refractory steels and superalloys, their high-temperature material properties are difficult to be determined in experiments. In the present work, the first-principles method is applied to comprehensively investigate the phase stability and thermodynamic and temperature-dependent mechanical...