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

Research output: Contribution to journalArticle

13 Citations (Scopus)

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

Fingerprint

solid nitrogen
Free energy
Monte Carlo methods
Entropy
Nitrogen
free energy
entropy
Plastics
Molecules
energy
Monte Carlo method
solid phases
plastics
molecules

ASJC Scopus subject areas

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

Cite this

A calculation of the entropy and free energy differences between the α and β phases of solid nitrogen. / Kuchta, Bogdan; Rohlender, Krzysztof; Swanson, David; Etters, Richard D.

In: Journal of Chemical Physics, Vol. 106, No. 16, 22.04.1997, p. 6771-6773.

Research output: Contribution to journalArticle

Kuchta, Bogdan ; Rohlender, Krzysztof ; Swanson, David ; Etters, Richard D. / A calculation of the entropy and free energy differences between the α and β phases of solid nitrogen. In: Journal of Chemical Physics. 1997 ; Vol. 106, No. 16. pp. 6771-6773.
@article{cc25475faa144bbc81ddfc7ee6a67198,
title = "A calculation of the entropy and free energy differences between the α and β phases of solid nitrogen",
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.",
author = "Bogdan Kuchta and Krzysztof Rohlender and David Swanson and Etters, {Richard D.}",
year = "1997",
month = "4",
day = "22",
language = "English (US)",
volume = "106",
pages = "6771--6773",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "16",

}

TY - JOUR

T1 - A calculation of the entropy and free energy differences between the α and β phases of solid nitrogen

AU - Kuchta, Bogdan

AU - Rohlender, Krzysztof

AU - Swanson, David

AU - Etters, Richard D.

PY - 1997/4/22

Y1 - 1997/4/22

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0012971208&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0012971208&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0012971208

VL - 106

SP - 6771

EP - 6773

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 16

ER -