Ab initio phonon calculations for Ll(2) Ni3Al and B2NiAl

Ab initio phonon calculations for Ll(2) Ni3Al and B2NiAl

The phonon spectra and phonon density of states of the Ni3Al and NiAl intermetallic compounds are calculated from first principles using the linear response method in conjunction with ultrasoft pseudopotentials. The calculated phonon dispersion curves are in good agreement with available experimenta...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Solid state communications 2004-03, Vol.129 (12), p.809
Hauptverfasser: Isaeva, E. I., Lichtenstein, A. I., Vekilov, Y. K., Smirnova, E. A., Abrikosov, I. A., Simak, S. I., Ahuja, Rajeev, Johansson, Börje
Format: Artikel
Sprache:eng
Schlagworte:
abinitio
calculation
electronic-structure
force-constants
intermetallic compounds
lattice-dynamics
martensitic-transformation
neutron-scattering
nial alloys
phonons
thermal-properties
thermodynamic properties
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:The phonon spectra and phonon density of states of the Ni3Al and NiAl intermetallic compounds are calculated from first principles using the linear response method in conjunction with ultrasoft pseudopotentials. The calculated phonon dispersion curves are in good agreement with available experimental results from inelastic neutron scattering.
ISSN:0038-1098
1879-2766
DOI:10.1016/j.ssc.2003.11.018