Phase diagram of a Lennard-Jones solid

Choi, Yumi; Ree, Taikyue; Ree, Francis H.
December 1993
Journal of Chemical Physics;12/15/1993, Vol. 99 Issue 12, p9917
Academic Journal
A phase diagram of a Lennard-Jones solid at kT/ε≥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.


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