Algorithms for the calculation of X-ray diffraction patterns from finite element data

作者：Winter**erger E^*; Kriegner D; Hrauda N; Stangl J; Bauer G

来源：Journal of Applied Crystallography, 2010, 43: 1287-1299.

DOI：10.1107/S0021889810032802

• X-ray diffraction
• simulations
• finite element method
• nanostructure
• dislocations

A set of algorithms is presented for the calculation of X-ray diffraction patterns from strained nanostructures. Their development was triggered by novel developments in the recording of scattered intensity distributions as well as in simulation practice. The increasing use of two-dimensional CCD detectors in X-ray diffraction experiments, with which three-dimensional reciprocal-space maps can be recorded in a reasonably short time, requires efficient simulation programs to compute one-, two- and three-dimensional intensity distributions. From the simulation point of view, the finite element method (FEM) has become the standard tool for calculation of the strain and displacement fields in nanostructures. Therefore, X-ray diffraction simulation programs must be able to handle FEM data properly. The algorithms presented here make use of the deformation fields calculated on a mesh, which are directly imported into the calculation of diffraction patterns. To demonstrate the application of the developed algorithms, they were applied to several examples such as diffraction data from a dislocated quantum dot, from a periodic array of dislocations in a PbSe epilayer grown on a PbTe pseudosubstrate, and from ripple structures at the surface of SiGe layers deposited on miscut Si substrates.

• 出版日期2010-12