Ab initio inspection of thermophysical experiments for molybdenum near melting

We present quantum molecular dynamics calculations of thermophysical properties of solid and liquid molybdenum in the vicinity of melting. Detailed analysis of available experimental isobaric expansion data and extensive comparison over a wide set of properties with results of first-principle calculations is presented, possible reasons of contradictions are discussed. Accurate calculation of zero isobar confirms the density of solid Mo measured by electrostatic levitation technique and the lowest density of molten Mo observed in pulse heating experiments, that gives a substantial volume change on melting of about 5.5%.