Thermophysical properties of liquid molybdenum in the near-critical region using quantum molecular dynamics

We present a comprehensive first-principles study of the thermophysical properties of liquid molybdenum in the near-critical region. The ab initio estimate of the molybdenum critical-point parameters is also provided. The robustness of our calculations is confirmed by the excellent agreement with available experiments on shock compression and the successive isentropic expansion of porous samples of molybdenum and several isobaric expansion experiments. We also analyze important thermodynamic properties such as the isochoric and isobaric heat capacity, the Gr\"uneisen parameter, and the speed of sound of liquid molybdenum along the critical isobar up to the critical point.