Structure refinement from 'digital' large angle convergent beam electron diffraction patterns

We use semi-automated data acquisition and processing to produce digital large angle CBED (D-LACBED) patterns. We demonstrate refinements of atomic coordinates and isotropic Debye-Waller factors for well-known materials using simulations produced with a neutral, spherical independent atom model. We find that atomic coordinate refinements in Al₂O₃ have sub-pm precision and accuracy. Isotropic DWFs are accurate for Cu, a simple fcc metal, but do not agree with X-ray measurements of GaAs or Al₂O₃. This lack of agreement is probably caused by bonding and change transfer between atoms. While it has long been appreciated that CBED is sensitive to bonding, examination of D-LACBED data shows that some regions exhibit large changes in diffracted intensity from small changes in the periodic crystal potential. Models of bonding will be essential to fully interpret D-LACBED data.