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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 1052First-Principle Studies on the Stability of...

First-Principle Studies on the Stability of AlN(0001)/NbB₂(0001) Interface

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Abstract:

The stability behaviour of AlN(0001)/NbB₂(0001) interface was calculated by first-principle total-energy density functional theory. The calculation indicated that the stable NbB₂(0001) surface is B terminated. We joined the AlN(0001) slab and the NbB₂(0001) slab with different terminations together to construct all possible AlN(0001)/NbB₂(0001) interface models, and calculated their interface energies to confirm the relatively stable model. We concluded that the structure with Al is on top of B in the interface AlN (0001)/NbB₂(0001) is the most stable configuration.

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Periodical:

Advanced Materials Research (Volume 1052)

Pages:

18-23

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1052.18

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Online since:

October 2014

Authors:

Hui Zhao, Kai Yuan Liu, Qian Han

Keywords:

Density Functional Theory, Interface Energies, Surface Energies

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© 2014 Trans Tech Publications Ltd. All Rights Reserved

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