Freezing and melting properties of the Lennard-Jones system

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Abstract
Using Monte Carlo simulations, we investigate average molecular arrangements that occur with the fluid-solid transition in a classical Lennard-Jones system. The crystalline order of the solid phase is explicitly shown by the angularly averaged molecular correlation functions which, in the solid, exhibit a behavior not observed in the fluid. The pair and triplet correlation functions delineate the crystalline pattern of the ordered phase out to internuclear separations of many nearest-neighbor distances. A molecular criterion for freezing is reported which claims a proportionality between the values of the pair correlation function in the fluid at the positions of the first and second nearest neighbors. The general behavior of the triplet correlation function in the fluid phase is interpreted. We also compare predictions for melting pressures and the densities of the coexisting fluid and solid phases.

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