The ordered and disordered phases of crystalline F2

We report a molecular dynamics simulation study of the ordered and disordered phases of crystalline F2. Several macroscopic and microscopic statical equilibrium properties have been calculated at different temperatures; among the latter we include orientational probability functions of molecules in...

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Veröffentlicht in:	The Journal of chemical physics 1987-12, Vol.87 (12), p.7184-7194
Hauptverfasser:	GAMBA, Z, HALAC, E. B
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: structure, mechanical and thermal properties Crystalline state (including molecular motions in solids) Crystallographic aspects of phase transformations pressure effects Exact sciences and technology Physics Structure of solids and liquids crystallography
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Beschreibung
Zusammenfassung:	We report a molecular dynamics simulation study of the ordered and disordered phases of crystalline F2. Several macroscopic and microscopic statical equilibrium properties have been calculated at different temperatures; among the latter we include orientational probability functions of molecules in both crystalline phases. Dynamical properties were analyzed by calculating several auto- and cross-correlation functions at different temperatures and their characteristic times are given. A comparison with several theoretical models is also performed.
ISSN:	0021-9606 1089-7690
DOI:	10.1063/1.453729