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Transformation of the θ-phase in Mg-Li-Al alloys: a density functional theory study

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Abstract

In Mg-Li-Al alloys, θ-phase MgAlLi2 is a strengthening and metastable phase which is liable to be transformed to the equilibrium phase AlLi on overaging. While the structural details of the θ-phase MgAlLi2 and the microscopic transformation are still unknown. In this paper, the structure of MgAlLi2 unit cell was determined through X-ray powder diffraction simulation. Microscopic transformation process of θ-phase MgAlLi2 was discussed in detail using first principles method.

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Acknowledgments

This research was supported by the National Natural Science Foundation of China (Grant No.50874079, 51002102), the Natural Science Foundation of Shanxi Province (Grant No. 2009021026), Education Department of Shanxi Province (Grant No. 20080010), Taiyuan Science and Technology Project (Grant No 100115105).

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Authors and Affiliations

  1. Key laboratory of Interface Science and Engineering in Advanced Materials, Ministry of Education, Taiyuan University of Technology, Taiyuan, 030024, People’s Republic of China

    Caili Zhang, Peide Han, Zhuxia Zhang, Minghui Dong, Lili Zhang, Yanqing Yang & Bingshe Xu

  2. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, 030024, People’s Republic of China

    Caili Zhang, Peide Han, Zhuxia Zhang, Minghui Dong, Lili Zhang, Yanqing Yang & Bingshe Xu

  3. College of Mechanical Engineering, Taiyuan University of Technology, Taiyuan, 030024, People’s Republic of China

    Xiangyang Gu

Authors
  1. Caili Zhang
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  2. Peide Han
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  3. Zhuxia Zhang
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  4. Minghui Dong
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  5. Lili Zhang
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  6. Xiangyang Gu
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  7. Yanqing Yang
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  8. Bingshe Xu
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Correspondence to Bingshe Xu.

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Zhang, C., Han, P., Zhang, Z. et al. Transformation of the θ-phase in Mg-Li-Al alloys: a density functional theory study. J Mol Model 18, 1123–1127 (2012). https://doi.org/10.1007/s00894-011-1049-9

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  • DOI: https://doi.org/10.1007/s00894-011-1049-9

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