Obtaining local reciprocal lattice vectors from finite-element analysis

Finite-element analysis is frequently used by engineers at synchrotron beamlines to calculate the elastic deformation of a single crystal undergoing mechanical bending or thermal load. ANSYS^® Workbench™ software is widely used for such simulations. However, although ANSYS^® Workbench™ software provides useful information on the displacements, strains and stresses within the crystal, it does not yield the local reciprocal lattice vectors that would be required for X-ray diffraction calculations. To bridge this gap, a method based on the shape functions and interpolation procedures of the software itself has been developed. An application to the double-crystal bent Laue monochromator being designed for the I12 (JEEP) wiggler beamline at the Diamond Light Source is presented.