A Fast Algorithm for Scanning Transmission Electron Microscopy Imaging and 4D-STEM Diffraction Simulations

Year: 2021

Type: article

Abstract: Scanning transmission electron microscopy (STEM) is an extremely versatile method for studying materials on the atomic scale. Many STEM experiments are supported or validated with electron scattering simulations. However, using the conventional multislice algorithm to perform these simulations can require extremely large calculation times, particularly for experiments with millions of probe positions as each probe position must be simulated independently. Recently, the plane-wave reciprocal-space interpolated scattering matrix (PRISM) algorithm was developed to reduce calculation times for large STEM simulations. Here, we introduce a new method for STEM simulation: partitioning of the STEM probe into “beamlets,” given by a natural neighbor interpolation of the parent beams. This idea is compatible with PRISM simulations and can lead to even larger improvements in simulation time, as well requiring significantly less computer random access memory (RAM). We have performed various simulations to demonstrate the advantages and disadvantages of partitioned PRISM STEM simulations. We find that this new algorithm is particularly useful for 4D-STEM simulations of large fields of view. We also provide a reference implementation of the multislice, PRISM, and partitioned PRISM algorithms.

Source: Microscopy and Microanalysis

DOI: 10.1017/s1431927621012083

Authors: Philipp M. Pelz, Alexander Rakowski, Luis Rangel DaCosta, Benjamin H. Savitzky, Mary C. Scott, Colin Ophus

Institutions: Lawrence Berkeley National Laboratory, Molecular Foundry, University of California, Berkeley

Language: English

Topic: Advanced Electron Microscopy Techniques and Applications

Subfield: Structural Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: hybrid

Estimated APC paid: $2,980

Funders: National Science Foundation, U.S. Department of Energy, Toyota Research Institute, National Energy Research Scientific Computing Center, Office of Science, Division of Materials Research, Basic Energy Sciences, Advanced Scientific Computing Research, Lawrence Berkeley National Laboratory

OpenAlex ID: W3148825151