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Quantitative evaluation of the short-range order strengthening effect on solid solution and GB strength of Mg–Y alloys by ab initio calculations

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Abstract

Short-range order (SRO) plays an important role in improving the mechanical properties of Mg alloys. In this study, we performed first-principle calculations to quantify the effects of SRO on solid solution strengthening (SSS) and grain boundary (GB) in Mg alloys. The SRO has a positive effect on decreasing the stacking fault (SF) energy. It is also identified that the SRO structure prefers to segregate in the twin boundaries (TB) than the SF due to lower segregation energies of the SRO on the TB than it is on the SF. In order to quantitatively correlate the SRO strengthening with the SSS, critical resolved shear stress (CRSS) is proposed based on the volume and chemical misfits. The newly formulated strengthening model predicts the tensile strength of binary Mg–Y alloy accurately, proving that the ab initio calculations can evaluate alloy properties quantitatively from atomistic scale.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant Numbers 52073030). We are grateful for the help from all members at the Integrated Computational Materials Engineering (ICME) lab, Bei**g Institute of Technology, China.

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Authors and Affiliations

  1. School of Materials Science and Engineering, Bei**g Institute of Technology, Bei**g, 100081, China

    Hui Su, Guangyuan Tian, Chi Zhang, Shuo Wang, Chengpeng Xue & Junsheng Wang

  2. Advanced Research Institute of Multidisciplinary Science, Bei**g Institute of Technology, Bei**g, 100081, China

    Junsheng Wang

  3. School of Materials Science and Engineering, Zhengzhou University, Zhengzhou, 450002, China

    Shaokang Guan

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  1. Hui Su
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Su, H., Tian, G., Zhang, C. et al. Quantitative evaluation of the short-range order strengthening effect on solid solution and GB strength of Mg–Y alloys by ab initio calculations. J Mater Sci 57, 19986–20001 (2022). https://doi.org/10.1007/s10853-022-07823-3

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