Abstract
A consistent and comprehensive calculation has been performed to describe the dynamics and statics of sodium-halide crystals using a well-known three-body-force shell model (TSM). The computed results on the phonon dispersion, two-phonon Raman and infrared spectra, Debye-temperature variations, dielectric and photoelastic behaviors, harmonic and anharmonic elastic constants, cohesive energy, relative stability, and phase-transition, have shown a reasonably good agreement with their accurately measured data. All these predictions have made use of the same set of TSM parameters throughout. The possible sources of improvements have also been indicated. In view of its overall success, TSM has been regarded as an adequate and appropriate model for the description of lattice-mechanical properties of ionic crystals.
Published Version
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