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Molecular dynamics (MD) simulation setup (a) and sample result from MD simulation, used to build the training set (b) and (c). The MD simulation setup consists of a 2D hexagonal lattice with LJ interactions; exposed to tension in the x-direction. The small area outside of the area defined by the dashed line is fixed, whereas all atoms within are free to move in x and y. We extract the potential energy fields in the region with mobile atoms for the construction of the data set. (b) Example input microstructure and predicted 10 frames that capture the evolution of the potential energy fields, thereby offering a detailed visualization of defect dynamics. Crack surfaces and dislocations are visualized in dark shade/red color; a perfect hexagonal lattice in light shade/blue color. (c) Samples of the type of microstructures used in the training set. All input microstructures feature a single crack, varied randomly in size, shape, and orientation. All cracks are elliptical.
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