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Article
Calculated thermodynamic properties and phase transitions of solid N2 at temperatures 0≤T≤300 K and pressures 0≤P≤100 GPa
Journal of Chemical Physics (1990)
  • J. Belak, Johns Hopkins University
  • Richard Alan Lesar, Los Alamos National Laboratory
  • R. D. Etters, Colorado State University
Abstract
Thermodynamic properties of solid nitrogen are calculated over a variety of isotherms and isobars using a constant pressure Monte Carlo method with deformable, periodic boundary conditions. Vibron frequencies are calculated using a simple perturbation theory. In addition, pressure–volume relations, thermal expansion coefficients, structures, and phase transition pressures and temperatures are determined. In particular, the nature of the orientational disorder in the plastic crystal phases is examined by calculating a variety of orientational order parameters.
Keywords
  • phase transitions,
  • thermodynamic properties,
  • boundary value problems,
  • crystal structure,
  • Monte Carlo methods
Publication Date
1990
Publisher Statement
Copyright 1990 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Citation Information
J. Belak, Richard Alan Lesar and R. D. Etters. "Calculated thermodynamic properties and phase transitions of solid N2 at temperatures 0≤T≤300 K and pressures 0≤P≤100 GPa" Journal of Chemical Physics Vol. 92 (1990)
Available at: http://works.bepress.com/richard_lesar/20/