Comment On "A modified Lennard-Jones-type equation of state for solids strictly satisfying the spinodal condition"

TL;DR

This paper critiques the mGLJ equation of state for solids, highlighting errors in cohesive energy calculations and divergence issues in thermodynamic properties, limiting its applicability in simulations.

Contribution

It identifies fundamental flaws in the mGLJ EOS, showing it cannot reliably predict thermodynamic properties for certain materials.

Findings

Erroneous cohesive energy calculations using mGLJ EOS

Divergence of thermodynamic properties for materials with low pressure derivative of bulk modulus

Limitations of mGLJ potential in liquid state theories and molecular simulations

Abstract

The cohesive energies of solids calculated using mGLJ EOS proposed by Sun Jiuxun (Sun Jiuxun, J. Phys.: Condens. Matter 17, L103 (2005)) are seen to be erroneous. Also we observed that the thermodynamic properties calculated using the mGLJ potential diverge for materials whose pressure derivative of bulk modulus at equilibrium is less than 5. Thus the mGLJ potential cannot be used in liquid state theories and molecular simulations to obtain thermodynamic properties.