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Molecular Dynamics Simulations of the Orientation Effect on the Initial Plastic Deformation of Magnesium Single Crystals

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Acta Metallurgica Sinica (English Letters) Aims and scope

Abstract

Molecular dynamics simulation is employed to study the tension and compression deformation behaviors of magnesium single crystals with different orientations. The angle between the loading axis and the basal <a> direction ranges from 0° to 90°. The simulation results show that the initial defects usually nucleate at free surfaces, but the initial plastic deformation and the subsequent microstructural evolutions are various due to different loading directions. The tension simulations exhibit the deformation mechanisms of twinning, slip, crystallographic reorientation and basal/prismatic transformation. The twinning, crystallographic reorientation and basal/prismatic transformation can only appear in the crystal model loaded along or near the a-axis or c-axis. For the compression simulations, the basal, prismatic and pyramidal slips are responsible for the initial plasticity, and no twinning is observed. Moreover, the plastic deformation models affect the yield strengths for the samples with different orientations. The maximum yield stresses for the samples loaded along the c-axis or a-axis are much higher than those loaded in other directions.

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Acknowledgments

This work was financially supported by the National Natural Science Foundation of China (No. 11372032) and The Open Project of Key Laboratory of Computational Physics in China.

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Authors and Affiliations

  1. Institute of Engineering Mechanics, Beijing Jiaotong University, Beijing, 100044, China

    Qun Zu, Ya-Fang Guo, Xiao-Zhi Tang & Yue-Sheng Wang

  2. School of Science, Wuhan University of Technology, Wuhan, 430070, China

    Shuang Xu

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  1. Qun Zu
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  2. Ya-Fang Guo
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  3. Shuang Xu
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  4. Xiao-Zhi Tang
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Correspondence to Ya-Fang Guo.

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Zu, Q., Guo, YF., Xu, S. et al. Molecular Dynamics Simulations of the Orientation Effect on the Initial Plastic Deformation of Magnesium Single Crystals. Acta Metall. Sin. (Engl. Lett.) 29, 301–312 (2016). https://doi.org/10.1007/s40195-015-0353-2

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  • DOI: https://doi.org/10.1007/s40195-015-0353-2

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