Inelastic neutron scattering and lattice-dynamics studies of almandine Fe3Al2Si3O12

This paper reports detailed lattice dynamical studies involving experimenta l inelastic neutron-scattering measurements and theoretical shell model cal culations of the vibrational and thermodynamic properties of the garnet min eral almandine Fe3Al2Si3O12. Inelastic neutron-scattering studies using the time-of-flight technique provide the measurement of the phonon density of stares (BOS) of almandine, which have been interpreted based on the model c alculations. The calculated DOS is in good agreement with the inelastic neu tron-scattering data and has been used to compute various macroscopic prope rties like the specific heat, thermal expansion, equation of state, and mea n-square atomic displacements.