Inelastic neutron scattering from pyrope powder: experimental data and theoretical calculations
Pavese, Alessandro; Artioli, Gilberto; Moze, Oscar
published: Jan 26, 1998
manuscript accepted: Sep 18, 1997
manuscript received: Sep 16, 1996
ArtNo. ESP147051001007, Price: 29.00 €
Abstract Time-of-flight (TOF) coherent inelastic neutron scattering measurements have been carried out at 14 and 30 K, on a powder sample of natural pyrope garnet [(Mg0.92Fe0.05Ca0.03)3Al2Si3O12, space group la3¯d, Z = 8, a = 11.455(1) Å] from the Dora Maira Massif, Italian Western Alps, in order (i) to investigate its vibrational properties and (ii) to determine the contribution from component atoms to the one-phonon density of states, for clarifying the sources of some thermodynamic anomalies. An interatomic potential function has been modeled by simultaneous fitting to the structural, elastic and vibrational observables of the mineral. The developed potential has been employed to interpret the experimental inelastic neutron scattering patterns. The calculations have been performed within the framework of the lattice dynamics.