Cell-model prediction of the melting of a Lennard-Jones solid
Journal Article
·
· Phys. Rev., B: Condens. Matter; (United States)
The classical free energy of the Lennard-Jones 6-12 solid is computed from a single-particle anharmonic cell model with a correction to the entropy given by the classical correlational entropy of quasiharmonic lattice dynamics. The free energy of the fluid is obtained from the Hansen-Ree analytic fit to Monte Carlo equation-of-state calculations. The resulting predictions of the solid-fluid coexistence curves by this corrected cell model of the solid are in excellent agreement with the computer experiments.
- Research Organization:
- Los Alamos Scientific Laboratory, Los Alamos, New Mexico 87545
- OSTI ID:
- 5157946
- Journal Information:
- Phys. Rev., B: Condens. Matter; (United States), Journal Name: Phys. Rev., B: Condens. Matter; (United States) Vol. 22:3; ISSN PRBMD
- Country of Publication:
- United States
- Language:
- English
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