General approaches for shear-correcting coordinate transformations in Bragg coherent diffraction imaging: Part 1

Abstract

In this two-part article series we provide a generalized description of the scattering geometry of Bragg coherent diffraction imaging (BCDI) experiments, the shear distortion effects inherent to the resulting three-dimensional (3D) image from current phase retrieval methods and strategies to mitigate this distortion. In this Part I, we derive in general terms the real-space coordinate transformation to correct this shear, which originates in the more fundamental relationship between the representations of mutually conjugate 3D spaces. Such a transformation, applied as a final post-processing step following phase retrieval, is crucial for arriving at an un-distorted and physically meaningful image of the 3D scatterer. As the relevance of BCDI grows in the field of materials characterization, we take this opportunity to generalize the available sparse literature that addresses the geometric theory of BCDI and the subsequent analysis methods. This aspect, specific to coherent Bragg diffraction and absent in two-dimensional transmission CDI experiments, gains particular importance concerning spatially-resolved characterization of 3D crystalline materials in a realiable, non-destructive manner. These articles describe this theory, from the diffraction in Bragg geometry, to the corrections needed to obtain a properly rendered digital image of the 3D scatterer. Part I provides the experimental BCDI communitcy with the theoretical underpinnings of the 3D real-space distortions in the phase-retrieved object, along with the necessary post-retrieval correction method. Part II builds upon the geometric theory developed in Part I with the formalism to correct the shear distortions directly on an orthogonal grid within the phase retrieval algorithm itself, allowing more physically realistic constraints to be applied.