1. Interpretation of dynamic compression experiments using simulated X-ray diffraction and machine learning.
- Author
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de Oca Zapiain, David Montes, Ao, Tommy, Donohoe, Brendan, Martinez, Carianne, Morgan, Dane, Rodriguez, Mark A., Knudson, Marcus D., and Lane, J. Matthew D.
- Subjects
- *
X-ray diffraction , *CONVOLUTIONAL neural networks , *MACHINE learning , *DIFFRACTION patterns , *CRYSTAL lattices - Abstract
X-ray diffraction data collected under dynamic compression conditions is extremely challenging to interpret due to non-ideal sources and geometries, in addition to an extreme paucity of data. In this work, we leverage a robust simulated X-ray diffraction tool based within the LAMMPS molecular dynamics code to generate a diverse dataset of accurate and realistic diffraction patterns in a computationally efficient manner. This data is used to train machine learning models that are capable of extracting the crystallographic orientation from diffraction simulation results. Specifically, we have developed a convolutional neural network (CNN) capable of identifying the orientations of the underlying crystal lattice from diffraction patterns. [ABSTRACT FROM AUTHOR]
- Published
- 2023
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