Thermal diffuse scattering corrections for single-crystal integrated intensity measurement

A computer program has been developed for calculating one- and two-phonon thermal diffuse scattering corrections for integrated X-ray intensity measurements. The correction includes the anisotropy in the diffuse-scattering intensity distribution and the geometry of the scan for crystals of any symmetry type. The calculated two-phonon correction is not negligible and may be as large as the one-phonon correction for high-order reflections. The effects of slit size, scan range, crystal orientation, crystal misalignment, and neglect of phonon dispersion on the calculated corrections are investigated.