Molecular dynamics study of vapor-liquid equilibria and transport properties of sodium and lithium based on EAM potentials
AK Metya and A Hens and JK Singh, FLUID PHASE EQUILIBRIA, 313, 16-24 (2012).
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/cm(3) and that for Li is 0.1553 g/cm(3). 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. (C) 2011 Elsevier By. All rights reserved.
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