Journal of Chemical Physics, Vol.99, No.12, 9917-9919, 1993
Phase-Diagram of a Lennard-Jones Solid
A phase diagram of a Lennard-Jones solid at kT/epsilon greater-than-or-equal-to 0.8 is constructed by our recent perturbation theory. It shows the stability of the face-centered-cubic phase except within a small pressure and temperature domain, where the hexagonal-close packed phase may occur. The theory predicts anharmonic contributions to the Helmholtz free energy (important to the crystal stability) in good agreement with Monte Carlo data.
Keywords:PERTURBATION-THEORY;TRANSITIONS