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Effect of Pressure on Elastic Constants, Generalized Stacking Fault Energy, and Dislocation Properties in Antiperovskite-Type Ni-Rich Nitrides ZnNNi3 and CdNNi3

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Abstract

The elastic properties and generalized stacking fault energy curves of antiperovskite-type Ni-rich nitrides MNNi3 (M = Zn, Cd) under different pressure have been obtained from the first-principles calculations. By using the variational method, the core width and Peierls stresses of \(\frac {1}{2}\langle 110\rangle \{110\}\) edge dislocation and screw dislocation in ZnNNi3 and CdNNi3 within the improved Peierls-Nabarro (P-N) model in which the lattice discrete effect is taken into account have been investigated. Whatever the material or the pressure range, the Peierls stress of edge dislocation is smaller than that of screw dislocation. This also demonstrates that the edge dislocation is considered to be the dominant factor in determining the plastic behavior of MNNi3 (M = Zn, Cd) in the pressure range of 0–30 GPa.

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Acknowledgments

The work is supported by the Natural Science Foundation of China (11104361), State Key Laboratory of Coal Mine Disaster Dynamics and Control in Chongqing University (2011DA105287FW201210), and the Fundamental Research Funds for the Central Universities (CDJZR14328801 & CQDXWL2014003).

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Authors and Affiliations

  1. Institute for Structure and Function, Chongqing University, 401331, Chongqing, People’s Republic of China

    Lili Liu, **aozhi Wu & Rui Wang

  2. Physical Sciences and Engineering Division, KAUST, 23955-6900, Thuwal, Kingdom of Saudi Arabia

    Liyong Gan

  3. College of Materials Science and Engineering, Chongqing University, Chongqing, 400044, People’s Republic of China

    **aozhi Wu & Qunyi Wei

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  1. Lili Liu
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Correspondence to **aozhi Wu.

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Liu, L., Wu, X., Wang, R. et al. Effect of Pressure on Elastic Constants, Generalized Stacking Fault Energy, and Dislocation Properties in Antiperovskite-Type Ni-Rich Nitrides ZnNNi3 and CdNNi3 . J Supercond Nov Magn 27, 2607–2615 (2014). https://doi.org/10.1007/s10948-014-2628-7

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  • DOI: https://doi.org/10.1007/s10948-014-2628-7

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