Original paper

Inelastic neutron scattering and lattice dynamics of minerals

Chaplot, Samrath L.; Choudhury, Narayani; Ghose, Subrata; Rao, Mala N.; Mittal, Ranjan; Goel, Prabhatasree

Abstract

This paper reviews the inelastic-neutron-scattering measurements and theoretical lattice-dynamics calculations, which have aimed at providing a microscopic understanding of the vibrational and thermodynamic properties of geophysically important minerals. In the last decade, detailed inelastic-neutron-scattering measurements supported by extensive model calculations have extended our knowledge of the nature of phonon-dispersion relations and density of states of minerals and their variations in various mineral phases in the Earth's mantle. An accurate understanding of these vibrational properties of minerals is crucial for predicting the phase transitions and thermodynamic properties of minerals at the pressures and temperatures prevalent in the Earth's mantle. The mineral studies reviewed here include the olivine end members forsterite and fayalite, the pyroxene end member enstatite, the garnet minerals pyrope, almandine, grossular and spessartine, the silicate perovskite MgSiO3, the mineral zircon, the aluminium-silicate minerals sillimanite, kyanite and andalusite, the layer silicates vermiculite and muscovite, the oxide minerals MgO, FeO, Al2O3 and the SiO2 polymorphs, and the carbonate minerals rhodochrosite and calcite. Inelastic-neutron-scattering measurements using reactors and spallation sources on single crystals and powder samples have provided data of their phonon-dispersion relations and density of states, which have been interpreted using theoretical calculations. While quantum mechanical ab initio calculations have been successfully employed to understand the vibrational properties of minerals like MgO, Al2O3, MgSiO3 perovskite etc., theoretical studies of structurally more complex minerals have largely employed an atomistic approach involving semi-empirical interatomic potentials. The calculations enabled microscopic interpretations of the experimental data and have been very useful in providing an atomic-level understanding of the vibrational and thermodynamic properties of these minerals.

Keywords

inelastic neutron scatteringlattice dynamicsmineralsphonon-dispersion relationsphonon density of statesthermodynamic properties