Modeling and Numerical Simulation of Material Science

Volume 3, Issue 4 (October 2013)

ISSN Print: 2164-5345   ISSN Online: 2164-5353

Google-based Impact Factor: 0.7  Citations  

Atomistic Simulation of Undissociated 60° ; Basal Dislocation in Wurtzite GaN.

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DOI: 10.4236/mnsms.2013.34B003    3,292 Downloads   5,500 Views  Citations

ABSTRACT

We have carried out computer atomistic simulations, based on an efficient density functional based tight binding method, to investigate the core configurations of the 60°basal dislocation in GaN wurtzite. Our energetic calculations, on the undissociated dislocation, demonstrate that the glide configuration with N polarity is the most energetically favorable over both the glide and the shuffle sets.

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I. Belabbas, J. Chen, P. Komninou and G. Nouet, "Atomistic Simulation of Undissociated 60° ; Basal Dislocation in Wurtzite GaN.," Modeling and Numerical Simulation of Material Science, Vol. 3 No. 4B, 2013, pp. 11-16. doi: 10.4236/mnsms.2013.34B003.

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