Melting curve of vanadium up to 470 GPa simulated by ab initio molecular dynamics

摘要

The melting curve of vanadium metal is predicted up to 467 GPa by ab initio molecular dynamics simulations. To improve the accuracy and reduce the cost of calculations, we use a new treating scheme, which combines the advantages of the two-phase method and the modified-Z method. We obtain ten melting points from the solid-liquid coexistence with pressure ranging from 13 GPa to 467 GPa. The results are consistent with those of experiments and previous molecular dynamics simulations at ambient pressure and also in good accordance with those of recent unpublished high-precision shock wave experiments under high pressure, which confirms the reliability of the calculated melting curve. The shock-induced melting pressure of 191 GPa is also predicted by the melting curve and the wide regime equation of state. Published under license by AIP Publishing.