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Influence of Grain Boundary Character on Dopants Segregation in Nanocrystalline Aluminum

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Abstract

This work focuses on understanding the influence of grain boundary (GB) character on magnesium (Mg) dopants segregation in nanocrystalline (NC) aluminum (Al) using a hybrid Monte Carlo/molecular dynamics (MC/MD) framework. Studies are done to identify the dopant segregation behavior in symmetric (Σ3) and asymmetric Σ5, Σ7, Σ9, Σ11, Σ13 and Σ61 tilt GBs. The simulations reveal that GB segregation is apparently not random, instead, dopants prefer to segregate to specific sites in the GBs. It is found that tilt GBs exhibit periodic “V”-like cluster of atoms. The segregating Mg dopant atoms replace only those atoms at the foot of the “V”-clusters. The number of dopant atoms absorbed by a GB is directly correlated to the number of such sites in a GB. Dopant segregation to high angle GBs (HAGBs) is more preferential than to low angle GBs (LAGBs) and tilt boundaries (TBs), as more the “V”-atomic clusters are available in HAGBs. Dopants bring Σ5, Σ7, Σ9, Σ11, Σ13 and Σ61 GBs to lower energetic states, which increases the resistance of the NC material to deformation. The inability of Σ3 GB to accommodate dopants results in an excess of dopants in the bulk, which distorts the crystalline structure, thus reducing the resistance to deformation.

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Acknowledgements

The authors gratefully acknowledge the financial support from US Department of Energy, Innovative Manufacturing Initiative (DEEE0009116), through the Advanced Manufacturing Office.

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Authors and Affiliations

  1. Department of Chemical and Materials Engineering, University of Nevada, Reno, NV, 87557, USA

    Wenye Ye, Pradeep Menezes & Leslie T Mushongera

  2. Department of Mechanical Engineering, University of Nevada, Reno, NV, 87557, USA

    Mano Misra

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  1. Wenye Ye
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  2. Mano Misra
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  3. Pradeep Menezes
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  4. Leslie T Mushongera
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Correspondence to Leslie T Mushongera.

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Ye, W., Misra, M., Menezes, P. et al. Influence of Grain Boundary Character on Dopants Segregation in Nanocrystalline Aluminum. Met. Mater. Int. 29, 18–26 (2023). https://doi.org/10.1007/s12540-022-01203-x

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  • DOI: https://doi.org/10.1007/s12540-022-01203-x

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