About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
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Symposium
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AI/Data Informatics: Computational Model Development, Verification, Validation, and Uncertainty Quantification
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Presentation Title |
Automated Analysis of Crystal Structures in X-ray Diffraction Data Using Deep Learning |
Author(s) |
Jerardo Salgado, Zhaotong Du, Samuel Lerman, Ayoub Shahnazari, Zeliang Zhang, Chenliang Xu, Niaz Abdolrahim |
On-Site Speaker (Planned) |
Jerardo Salgado |
Abstract Scope |
Emerging X-ray scattering techniques can probe the correlations between structure and material properties with sensitivities approaching the single-molecule level and picosecond resolution. However, temporal diffraction images at extreme temperatures/pressures generate terabytes of data, posing a challenge to analysts. With the increased demand for insights at these conditions and big data process capabilities, our goal is to train deep learning models to classify the crystal system and space group of X-ray diffraction patterns (XRDs). By training with varied simulated XRDs from verified materials, we evaluated the model’s accuracy on experimental data, volumetrically altered materials, and novel research materials reaching state-of-the-art performance. The developed models were then evaluated on uniaxially altered materials and correctly predicted the change in crystal systems due to compression/expansion. Our performance metrics demonstrate the high efficacy of our deep learning models in accurately classifying XRDs, providing a robust foundation for advanced analysis and characterization of complex materials. |
Proceedings Inclusion? |
Planned: |
Keywords |
Machine Learning, Characterization, Powder Materials |