Molecular dynamics study of crystalline F2 : velocity autocorrelation functions and thermodynamic properties

Molecular dynamics study of crystalline F2 : velocity autocorrelation functions and thermodynamic properties

Molecular dynamics simulation techniques have been applied to study the monoclinic and cubic phases of cyrstalline F2. Dynamical properties are analyzed by calculating the velocity autocorrelation functions and their associated power spectra. From the resulting phonon densities of states, thermodyna...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 1990-08, Vol.93 (3), p.1959-1963
Hauptverfasser: HALAC, E. B, GAMBA, Z
Format: Artikel
Sprache:eng
Schlagworte:
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Lattice dynamics
Phonon states and bands, normal modes, and phonon dispersion
Phonons and vibrations in crystal lattices
Physics
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:Molecular dynamics simulation techniques have been applied to study the monoclinic and cubic phases of cyrstalline F2. Dynamical properties are analyzed by calculating the velocity autocorrelation functions and their associated power spectra. From the resulting phonon densities of states, thermodynamic properties are derived and compared with experimental data.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.459701