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

Liu, Lili; Wu, Xiaozhi; Wang, Rui; Gan, Liyong; Wei, Qunyi

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

Type

Article

Authors

Liu, Lili
Wu, Xiaozhi
Wang, Rui
Gan, Liyong
Wei, Qunyi

KAUST Department

Physical Science and Engineering (PSE) Division

Online Publication Date

2014-07-31

Print Publication Date

2014-11

Date

2014-07-31

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 (Formula presented.) 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.

Citation

Liu, L., Wu, X., Wang, R., Gan, L., & Wei, Q. (2014). Effect of Pressure on Elastic Constants, Generalized Stacking Fault Energy, and Dislocation Properties in Antiperovskite-Type Ni-Rich Nitrides ZnNNi3 and CdNNi3. Journal of Superconductivity and Novel Magnetism, 27(11), 2607–2615. doi:10.1007/s10948-014-2628-7

Acknowledgements

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).