Melting curves and entropy of fusion of body-centered cubic tungsten under pressure

The melting curves and entropy of fusion of body-centered cubic (bcc) tungsten (W) under pressure are investigated via molecular dynamics (MD) simulations with extended Finnis-Sinclair (EFS) potential. The zero pressure melting point obtained is better than other theoretical results by MD simulations with the embedded-atom-method (EAM), Finnis-Sinclair (FS) and modified EAM potentials, and by ab initio MD simulations. Our radial distribution function and running coordination number analyses indicate that apart from the expected increase in disorder, the main change on going from solid to liquid is thus a slight decrease in coordination number. Our entropy of fusion of W during melting, Delta S, at zero pressure, 7.619 J/mol.K, is in good agreement with the experimental and other theoretical data. We found that, with the increasing pressure, the entropy of fusion Delta S decreases fast first and then oscillates with pressure; when the pressure is higher than 100 GPa, the entropy of fusion Delta S is about 6.575 +/- 0.086 J/mol.K, which shows less pressure effect. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4733947]