Molecular dynamics study of vapor–liquid equilibria and transport properties of sodium and lithium based on EAM potentials

We present the equilibrium and dynamical properties of liquid sodium (Na) and lithium (Li), based on embedded atom models, using molecular dynamics simulations. In particular, we present vapor–liquid equilibria, critical properties, diffusivity, shear viscosity and excess entropy of liquid Na and Li. Critical temperatures obtained in the current work are 2462 K and 5649 K for Na and Li, respectively. On the other hand, critical density for Na is 0.3493 g/cm3 and that for Li is 0.1553 g/cm3. Critical pressures based on the exiting EAM models for Na and Li are 113 bar and 1686 bar, respectively. The relation of excess entropy and dynamical properties is examined in the framework of existing scaling laws. We observed an exponential nature between the dimensionless scaled diffusion constant and the approximate excess entropy for liquid Na and Li, as also observed for other liquid metals.

► Vapor–liquid phase diagram and transport properties of Na and Li using EAM models. ► Critical properties of vapor–liquid Na and Li. ► Excess entropy scaling for transport properties of liquid alkali metals.