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Phase diagram of the two-dimensional Lennard-Jones system; Evidence for first-order transitions

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  • Barker, J.A.
  • Henderson, D.
  • Abraham, F.F.

Abstract

There has recently been extensive interest in the nature of the melting/freezing transition for a two-dimensional system of molecules interacting with Lennard-Jones 6:12 potentials, which is a prototype for physisorbed systems. We have therefore made a detailed study of the thermodynamics of the phase diagram for this system. We first made calculations using liquid-state perturbation theory for the fluid state and a self-consistent cell theory for the solid state to determine thermodynamic functions; these results led to ordinary first-order phase transitions between solid/fluid and liquid/gas phases, in agreement with the constant-pressure Monte Carlo results of Abraham. We refined the calculations by using constant-pressure and constant-density Monte Carlo results to improve the accuracy of the calculated free energies, and we determined the two-phase equilibria by making direct Monte Carlo calculations for two-phase systems. The results are internally consistent and lead to a phase diagram qualitatively similar to the three-dimensional Lennard-Jones system.

Suggested Citation

  • Barker, J.A. & Henderson, D. & Abraham, F.F., 1981. "Phase diagram of the two-dimensional Lennard-Jones system; Evidence for first-order transitions," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 106(1), pages 226-238.
    • Handle: RePEc:eee:phsmap:v:106:y:1981:i:1:p:226-238
    DOI: 10.1016/0378-4371(81)90222-3
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    1. Barker, Richard J., 1968. "Le travail au XIXe siècle. By Claude Fohlen. Paris: Presses Universitaires de France, 1967. Pp. 126," The Journal of Economic History, Cambridge University Press, vol. 28(3), pages 464-464, September.
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