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Deep Insights into the Twinning Mechanism in High-Performance Al Alloys: A Comprehensive First-Principles Study

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Abstract

The twinning mechanism of Al solid solutions is comprehensively investigated via the first-principles method. The relative stability of C and H atoms at tetrahedral and octahedral centers is discussed. Moreover, the interaction energies between solute atoms at different atomic layers and generalized stacking-fault structures are calculated. Results indicate that the stable occupation of C atom exists at the octahedral center rather than at the tetrahedral center. By contrast, the H atom stably exists at the tetrahedral center rather than at the octahedral center. Both atoms can effectively reduce the minimum energy barrier of dislocation nucleation, thereby promoting dislocation nucleation. The C atom more easily promotes dislocation nucleation than the H atom. Furthermore, both atoms are repelled by the stacking-fault plane. However, they are more likely to be segregated in the second neighboring layer of unstable stacking fault, intrinsic stacking fault (ISF), and unstable twinning fault (UTF) structures. Charge density measurements reveal that the twinning process is likely inhibited because of the strong local chemical bonding around the UTF layer from the ISF structure to the UTF structure. High concentrations of both atoms inhibit the twinning deformation at crack tips and grain boundaries, but they have almost no effect on the twinning deformation inside the grains. This study provides deep insights into the twinning deformation mechanism of face-centered-cubic alloy systems.

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Acknowledgments

The authors would like to deeply appreciate the support from the National Natural Science Foundation of China (11572118 and 11772122), the Hunan Provincial Science Fund for Distinguished Young Scholars (2015JJ1006), the National Key Research and Development Program of China (2016YFB0700300), the Research and Development plan for key areas in Guangdong Province (2020B010186001), the Foshan University Scientific Research Project (CGG07257, CGG07026, BGH206017 and BGH206025), and the project supported by State Key Laboratory of Powder Metallurgy, Central South University, Changsha, China. This work was implemented in the National Supercomputer Centers in Changsha, China.

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Authors and Affiliations

  1. School of Materials Science and Hydrogen Energy, Foshan University, Foshan, 528001, Guangdong, China

    Touwen Fan, Zhipeng Wang & Dongchu Chen

  2. State Key Laboratory for Powder Metallurgy, Central South University, Changsha, 410083, Hunan, China

    Feng Liu

  3. State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Hunan University, Changsha, 410082, Hunan, China

    Zhipeng Wang & Qihong Fang

  4. College of Science, Central South University of Forestry and Technology, Changsha, 410004, Hunan, China

    Linghong Liu

  5. Key Laboratory of New Electric Functional Materials of Guangxi Colleges and Universities, Nanning Normal University, Nanning, 530023, Guangxi, China

    Pingying Tang

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Correspondence to Zhipeng Wang or Qihong Fang.

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Manuscript received June 16, 2020; accepted December 14, 2020.

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Fan, T., Liu, F., Wang, Z. et al. Deep Insights into the Twinning Mechanism in High-Performance Al Alloys: A Comprehensive First-Principles Study. Metall Mater Trans A 52, 955–963 (2021). https://doi.org/10.1007/s11661-020-06134-z

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