First-Principles Simulations on the Nature of the Melting Line of Sodium

Abstract

We report a first-principles molecular dynamics study of the reentering behavior that has been recently observed experimentally in the melting line of bcc sodium [Gregoryanz et al., Phys. Rev. Lett. 94, 185502 (2005)10.1103/PhysRevLett.94.185502]. Our results show the liquid phase to be more compressible than the solid phase, and to remain so at high pressures, eventually becoming denser than the solid phase and hence causing the change of slope in the melting line from positive to negative. The maximum of the melting line thus occurs without any accompanying first-order liquid-liquid phase transition.