G-TDSCOR: one-phonon TDS corrections for measured integrated Bragg intensities

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Abstract
A computer program for calculating the one-phonon thermal diffuse scattering (TDS) contribution to observed integrated intensities of Bragg reflections from single crystals has been written. The program is based on a general formula [Harada & Sakata (1974). Acta Cryst. A30, 77–82; Sakata & Harada (1976). Acta Cryst. A35, 426–433] which is applicable to any crystal system if elastic constants are available. The volume integral with respect to the wavevector, over the region swept out around the reciprocal-lattice point by the counter in the course of a measurement, has been simplified by use of the spherical volume approximation (SVA). Use of the SVA greatly reduces computing time for the case of large data sets. Comparison of the results with those obtained without using the SVA is given and the limitations of the SVA are pointed out.

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