Calculation of high-pressure phase transitions in solid N2 and the pressure dependence of intramolecular mode frequencies

Chandrasekharan, V. ; Etters, R. D. ; Kobashi, K. (1983) Calculation of high-pressure phase transitions in solid N2 and the pressure dependence of intramolecular mode frequencies Physical Review B, 28 (2). pp. 1095-1098. ISSN 0163-1829

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Official URL: http://prb.aps.org/abstract/PRB/v28/i2/p1095_1

Related URL: http://dx.doi.org/10.1103/PhysRevB.28.1095

Abstract

A calculation that minimizes the energy of solid N2 with respect to a rhombohedral distortion of the Pm3n structure shows that a low-temperature phase transition occurs into the R3c calcite structure at P≈19.2 kbar with a volume change of 0.125 cm3/mole. This transition agrees with recent Raman scattering measurements. Another transition from R3c into R3- m is predicted at P≈67.5 kbar, with a volume change of 0.1 cm3/mole. The pressure dependence of the intramolecular mode frequencies for the R3c structure are in reasonably good agreement with the two main branches observed experimentally.

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