First Principles Study on the TiN/BN/TiN Interface

Bao Jun Wang; Fei Xie; Ke Jun Jia

doi:10.4028/www.scientific.net/AMM.110-116.1020

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 110-116First Principles Study on the TiN/BN/TiN Interface

First Principles Study on the TiN/BN/TiN Interface

Abstract:

To obtain a understanding of the deform mechanism and ideal strength in superhard nanocomposites nc-TiN/a-BN. we studied, using the first-principles calculation method, the geometrical stucture, the electronic density and the tensile stress-strain response of a theoretical interfacial system TiN/BN/TiN, which consists of two TiN slabs and one sandwiched BN monolayer. The calculated results show that Friedel oscillations weaken the Ti-N interplanar bonds next to the interface, where decohesion happens. A comparison with the TiN/SiN/TiN interface was done, showing that the orientation has the huger influence on the tensile strength of TiN/BN/TiN interface.

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Periodical:

Applied Mechanics and Materials (Volumes 110-116)

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1020-1023

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https://doi.org/10.4028/www.scientific.net/AMM.110-116.1020

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October 2011

Authors:

Bao Jun Wang, Fei Xie, Ke Jun Jia

Keywords:

First-Principle, Interface, Nanocomposite

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References

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