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Calculated Thermodynamic Properties And Phase Transitions Of Solid N2 At Temperatures 0≤T≤300 K And Pressures 0≤P≤100 Gpa, J. Belak, Richard Alan Lesar, R. D. Etters

Richard Alan Lesar

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.