On model-free reconstruction of lattice dynamics from thermal diffuse scattering

Expressions are derived for thermal diffuse scattering (TDS) using a formalism based on Born's S-matrix. It is shown that for monoatomic crystals the dynamical matrix containing the full information on lattice dynamics can be recovered from one-phonon TDS intensities. For any non-monoatomic crystal, part of the information is always lost in the kinematic approximation, but can in principle be recovered by measuring TDS in the dynamical scattering regime. In the long-wave limit the description here coincides with known results.