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Poster
in
Workshop: AI4Mat-2024: NeurIPS 2024 Workshop on AI for Accelerated Materials Design

Epitaxial Thin Film Interface Imaging with Deep Learning

Ankit Disa · Pranav Kakhandiki · Yimeng Min

Keywords: [ phase retrieval ] [ X-ray diffraction ] [ crystal truncation rod ]


Abstract: Complex oxide thin films exhibit unique and useful properties for electronics, energy, communications, and more. Imaging the atomic-scale structure of these films is crucial for deducing and ultimately engineering their functional behavior, but standard x-ray diffraction techniques suffer from the phase retrieval problem, which is exacerbated for nanometer sized films. Current approaches analyze crystal truncation rod (CTR) diffraction using constrained iterative algorithms to output a 3D electron density to obtain the structure. Unfortunately, state-of-the-art methodologies are typically heavily dependent on initial guesses, require high data density, and fail for thick films. Here, we propose and demonstrate a new machine learning-based phase retrieval technique for thin films – Machine Learning for Material Bragg-rod Analysis (MAMBA). MAMBA is based on a U-Net architecture that takes in the measured CTR intensity as input, and outputs the complex scattered electric field, from which the electron density ρ(r) can be obtained by Fourier inversion. We summarize the promising results from MAMBA using simulated data, showing its potential for providing high-precision atomic structures of thin films beyond limitations of standard phase-retrieval techniques.

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