| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1561450 | Computational Materials Science | 2013 | 5 Pages |
Vibrational and elastic properties and sound velocities of zinc aluminate spinel ZnAl2O4 are calculated using nine parameter rigid-ion model. We have calculated zone-centre phonon frequencies, elastic constants, bulk modulus, compressibility coefficient, shear modulus, Youngs modulus, Poisson’s ratio, Anisotropy factor. The Debye temperature and sound velocities are also calculated for zinc aluminate spinel ZnAl2O4. A detailed comparison with available experimental and previously calculated data is presented. We find an overall good agreement with the experimental and calculated results available in the literature.
• Rigid-ion model is used to calculate the bond strengths and zone-centre phonon frequencies for ZnAl2O4 spinel. • We have also calculated elastic properties, sound velocities and Debye temperature for zinc aluminate spinel. • We have discussed the nature of bonding in the spinel structure compound ZnAl2O4. • We have compared our results with experimentally and theoretically calculated results available in the literature.
