Theoretical prediction and experimental evidence for thermodynamic properties of metastable liquid Fe-Cu-Mo ternary alloys

The prediction of thermodynamic properties for metastable undercooled liquid is important in the research on liquid structure and phase transition. Here we report the theoretical prediction of specific heat for metastable undercooled liquid Fe-Cu-Mo ternary alloys with a molecular dynamics method. Furthermore, experimental measurements were also performed by electromagnetic levitation drop calorimeter to confirm the predicted results. For liquid Fe ₇₈Cu₁₅Mo₇ and Fe_71.5Cu _3.5Mo₂₅ alloys, the calculated specific heat values are 37.5 and 36.3 J mol^-1 K^-1, which agree well with the experimental results of 40.0 and 38.3 J mol^-1 K^-1, respectively. The computed undercooling range of about 700 K is sufficiently broader than the experimental regime of 223 K.