Quantification of order in the Lennard-Jones system

We conduct a numerical investigation of structural order in the shifted-force Lennard-Jones system by calculating metrics of translational and bond-orientational order along various paths in the phase diagram covering equilibrium solid, liquid, and vapor states. A series of nonequilibrium configurations generated through isochoric quenches, isothermal compressions, and energy minimizations are also considered. Simulation results are analyzed using an ordering map representation @Torquato et al., Phys. Rev. Lett. 84, 2064 ~2000!; Truskett et al., Phys. Rev. E 62, 993 ~2000!# that assigns both equilibrium and nonequilibrium states coordinates in an order metric plane. Our results show that bond-orientational order and translational order are not independent for simple spherically symmetric systems at equilibrium. We also demonstrate quantitatively that the Lennard-Jones and hard sphere systems sample the same configuration space at supercritical densities. Finally, we relate the structural order found in fast-quenched and minimum-energy configurations ~inherent structures!. © 2003 American Institute of Physics. @DOI: 10.1063/1.1532344#