Phonon-dispersion relations in andalusite and sillimanite, Al 2 SiO 5

Abstract

This paper reports single-crystal inelastic neutron scattering measurements of the phonon-dispersion relations of the aluminium silicate minerals andalusite and sillimanite, Al2SiO5. The measurements were undertaken using the triple-axis spectrometer at the Dhruva reactor, Trombay for andalusite and at the Oak Ridge National Laboratory, USA for sillimanite. The phonon-dispersion relations (up to 50 meV) along various high-symmetry directions have been measured and have been analyzed on the basis of lattice dynamics shell model calculations. The calculated structure factors based on the model calculations were used as guides for planning these single-crystal measurements and have been used to identify regions in reciprocal space with large cross sections. The calculated phonon-dispersion relations are in good agreement with the measured data. The model has been successfully used to derive the high pressure–temperature thermodynamic properties like the specific heat and the equation of state.