A calculation of the entropy and free energy differences between the α and β phases of solid nitrogen

Bogdan Kuchta, Krzysztof Rohlender, David Swanson, Richard D. Etters

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Abstract

The transition between fcc and hep solid phases of N2 is examined by calculating their Helmholtz free energies using the Monte Carlo method. This shows that the transition occurs at about 41 K, with an entropy change very close to the experimental value. No plastic phase intermediate between the α and β structures is indicated. However, within a few degrees of the transition, orientational exchange of the molecules from one body diagonal to another commence. Another precursor to the transition are considerably increased orientational fluctuations.

Original languageEnglish (US)
Pages (from-to)6771-6773
Number of pages3
JournalJournal of Chemical Physics
Volume106
Issue number16
StatePublished - Apr 22 1997

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Kuchta, B., Rohlender, K., Swanson, D., & Etters, R. D. (1997). A calculation of the entropy and free energy differences between the α and β phases of solid nitrogen. Journal of Chemical Physics, 106(16), 6771-6773.