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Ab initio study of I2 and T2 stacking faults in C14 Laves phase MgZn2

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Abstract

Based on the synchroshear mechanism, the formation of intrinsic stacking fault I 2 and twin-like stacking fault T 2 in C14 Laves phases has been modeled in detail and the generalised stacking fault energy curve of I 2 and T 2 for C14 Laves phase MgZn2 has been calculated from first-principles. The results demonstrate that the unstable stacking fault energy of I 2 by synchroshear is still very large, and the stable stacking fault energy of I 2 is higher in comparison with pure Mg implying that the formation of I 2 stacking fault in MgZn2 is difficult. Starting with the I 2 configuration, the T 2 stacking fault can be formed by an additional synchroshear. The unstable and stable stacking fault energies of T 2 are only slightly larger than those of I 2, implying that the formation of T 2 may be essentially similar to that of I 2. From the obtained generalised stacking fault energy, the relevant deformation mechanism of MgZn2 is also discussed. Finally, the electronic structure during synchroshear process is further studied.

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, Guangxi University, Nanning, 530004, P.R. China

    Li Ma & Bi-Yu Tang

  2. Department of Physics, Xiangtan University, Hunan Province, 411105, P.R. China

    Tou-Wen Fan & Bi-Yu Tang

  3. Light Alloy Net Forming National Engineering Research Center, School of Materials Science and Engineering, Shanghai Jiaotong University, Shanghai, 200030, P.R. China

    Li-Ming Peng & Wen-jiang Ding

Authors
  1. Li Ma
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  2. Tou-Wen Fan
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  3. Bi-Yu Tang
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  4. Li-Ming Peng
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  5. Wen-jiang Ding
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Correspondence to Bi-Yu Tang.

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Ma, L., Fan, TW., Tang, BY. et al. Ab initio study of I2 and T2 stacking faults in C14 Laves phase MgZn2 . Eur. Phys. J. B 86, 188 (2013). https://doi.org/10.1140/epjb/e2013-30909-6

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  • DOI: https://doi.org/10.1140/epjb/e2013-30909-6

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