Advanced Structural and Chemical Imaging · 2017 · 178 citations · 34 references
Natural SciencesMaterials ScienceComputational Materials ScienceNanomaterialsNanotechnologyAtomistic ModelingAtomistic SimulationCondensed Matter SimulationsCrystallographyElectron MicroscopyTransmission Electron MicroscopyAmorphous CarbonAtomic-resolution ImagingBloch Wave AnalysisHigh-resolution Electron MicroscopyHigh-resolution Transmission Electron MicroscopyScanning Electron MicroscopyScanning Transmission Electron MicroscopySimulation Algorithms
Image simulation for scanning transmission electron microscopy at atomic resolution can be computationally intensive for realistic sample sizes using existing algorithms. The authors present PRISM, an algorithm that merges Bloch wave and multislice methods to accelerate such simulations. PRISM achieves this by applying a Fourier interpolation factor f (typically 4–20) while integrating the two methods. The method provides up to f⁴ speedup over multislice with negligible accuracy loss and successfully simulates large crystalline nanoparticles on amorphous carbon substrates.
Abstract Image simulation for scanning transmission electron microscopy at atomic resolution for samples with realistic dimensions can require very large computation times using existing simulation algorithms. We present a new algorithm named PRISM that combines features of the two most commonly used algorithms, namely the Bloch wave and multislice methods. PRISM uses a Fourier interpolation factor f that has typical values of 4–20 for atomic resolution simulations. We show that in many cases PRISM can provide a speedup that scales with f 4 compared to multislice simulations, with a negligible loss of accuracy. We demonstrate the usefulness of this method with large-scale scanning transmission electron microscopy image simulations of a crystalline nanoparticle on an amorphous carbon substrate.
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