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Virtual texture analysis to investigate the deformation mechanisms in metal microstructures at the atomic scale

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Abstract

Understanding the deformation behavior of metallic materials at high strain rates requires the characterization of plasticity contributors, such as twins, phase transformed regions, and dislocations. However, predicting the contributions from phase transformation and twinning relies on a complete understanding of the selection of variants for various loading orientations and the evolution of their volume fractions. This manuscript presents a new virtual texture (VirTex) analysis approach to characterize phase transformation and twinning variants in deformed microstructures generated using molecular dynamics (MD) simulations. The VirTex method involves the construction of a rotation matrix to calculate the angle/axis pairs and misorientation angles for each atom in the microstructure. Any changes in the orientation angle from angle/axis pairs and/or structure types are analyzed to determine the nucleation and evolution of variants in the microstructure. The study uses shock deformed single-crystal Fe, Ta, and Cu to analyze the variant selections for phase transformation or twinning or both in BCC and FCC systems. In addition, the VirTex analysis is able to characterize the phase transformation and twinning variants in nanocrystalline Fe and Ta microstructures. Besides characterizing variants, orientation mapping also provides an accelerated and on-the-fly approach for quantifying twin fractions in MD microstructures.

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Acknowledgements

“This material is based upon work supported by the Department of Energy, National Nuclear Security Administration under Award No. DE-NA0003857. Any opinions, findings, and conclusions or recommendations expressed in this publication are those of the author(s) and do not necessarily reflect the views of the National Nuclear Security Administration. The authors also acknowledge the computational facility at the University of Connecticut, Storrs campus.”

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  1. Materials Science and Engineering, Institute of Materials Science, University of Connecticut, Storrs, CT, 06269, USA

    Avanish Mishra, Marco J. Echeverria, Ke Ma, Shayani Parida, Ching Chen, Sergey Galitskiy & Avinash M. Dongare

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  1. Avanish Mishra
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Mishra, A., Echeverria, M.J., Ma, K. et al. Virtual texture analysis to investigate the deformation mechanisms in metal microstructures at the atomic scale. J Mater Sci 57, 10549–10568 (2022). https://doi.org/10.1007/s10853-022-07108-9

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