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First-Principles Studies on Twinnability of Magnesium Alloys: Effects of Yttrium and Lithium on \(\left( {10\bar{1}1} \right)\left[ {\bar{1}012} \right]\) Compression Twinning Deformation Processes

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Abstract

We investigate the energetics involved in the \(\left( {10\bar{1}2} \right)\left[ {\bar{1}011} \right]\) tension and \(\left( {10\bar{1}1} \right)\left[ {\bar{1}012} \right]\) compression twinning deformation processes in magnesium via first-principles studies. Through identification of structural changes associated with each deformation process, we study the energetics of each deformation process and the local instability in the twin boundary region. We observe that the energy barrier in the \(\left( {10\bar{1}1} \right)\left[ {\bar{1}012} \right]\) compression twinning deformation pathway is higher than that in the \(\left( {10\bar{1}2} \right)\left[ {\bar{1}011} \right]\) tension twinning deformation pathway, even though the \(\left( {10\bar{1}1} \right)\) compression twin boundary is more stable than the \(\left( {10\bar{1}2} \right)\) tension twin boundary. We extend our study to examine the effects of Y and Li as alloying elements on each twinning deformation process. Our calculations predict that the addition of Y causes a reduction in the probability of fracture by an order of magnitude when the twinning deformation occurs and weakening of the resistivity to twinning deformation. However, the effect of Li addition on the twinning deformations is weaker than that of Y addition.

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Acknowledgements

This work was supported by Korea Advanced Institute of Science and Technology (KAIST), College of Natural Science, Research Enhancement Support Program under Grant No. A0702001005.

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Authors and Affiliations

  1. Laboratoire de Physique et Chimie Théoriques (LPCT, UMR CNRS 7019), Université de Lorraine, BP 239, Boulevard des Aiguillettes, 54506, Vandoeuvre-lès-Nancy, France

    Won June Kim

  2. Department of Chemistry, Korea Advanced Institute of Science and Technology, 291 Daehak-ro, Yuseong-gu, Daejeon, 34141, Korea

    Kyeong Hwan Han, Hyungjun Kim & Eok Kyun Lee

  3. Advanced Metallic Materials Research Department, Research Institute of Industrial Science and Technology, 67 Cheongam-ro, Nam-gu, Pohang, Gyeongsangbuk-do, 37673, Korea

    Young Joo Lee

  4. Graduate School of EEWS, Korea Advanced Institute of Science and Technology, 291 Daehak-ro, Yuseong-gu, Daejeon, 34141, Korea

    Hyungjun Kim

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  1. Won June Kim
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Kim, W.J., Han, K.H., Lee, Y.J. et al. First-Principles Studies on Twinnability of Magnesium Alloys: Effects of Yttrium and Lithium on \(\left( {10\bar{1}1} \right)\left[ {\bar{1}012} \right]\) Compression Twinning Deformation Processes. Met. Mater. Int. 24, 720–729 (2018). https://doi.org/10.1007/s12540-018-0091-x

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