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Vol. 26 No. 17 (2014): Vol 26 Issue 17

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On the Properties of Shuffle Dislocation in BC5: Core Structure and Peierls Barrier and Stress

https://doi.org/10.14233/ajchem.2014.18176
H.L. Zhang
Kunming University of Science and Technology, Kunming 650093, P.R. China
X.H. Wu
Kunming University of Science and Technology, Kunming 650093, P.R. China
C.J. Yuan
Key Laboratory for Opto-Electronic Technology of Jiangsu Province, Nanjing Normal University, Nanjing 210023, P.R. China

Corresponding Author(s) : H.L. Zhang

zhl010195@163.com

Asian Journal of Chemistry, Vol. 26 No. 17 (2014): Vol 26 Issue 17

Abstract

The dislocation widths for shuffle 60º and screw dislocations in diamond like BC5 have been calculated by the improved Peierls-Nabarro theory in which the discrete effect has been taken into account. For the dislocations with same angles, the width of dislocation located between B-C layers is about 1.2 times wider than that located between C-C layers. For the dislocations located between same layers, the width of 60º dislocation is about 1.4 times wider than that of the screw dislocation. Peierls barriers and stresses have been evaluated with considering the contribution from both misfit and strain energies. The Peierls barriers for shuffle 60º and screw dislocations in BC5 are, respectively about 0.059 and 0.167 eV/Å, Peierls stresses are, respectively about 5 and 15 GPa. The results calculated in this paper are useful for data analysis of experiments.

Keywords

Shuffle dislocation Dislocation width Peierls barrier Peierls stress
Zhang, H., Wu, X., & Yuan, C. (2014). On the Properties of Shuffle Dislocation in BC5: Core Structure and Peierls Barrier and Stress. Asian Journal of Chemistry, 26(17), 5639–5643. https://doi.org/10.14233/ajchem.2014.18176
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