Composite Reinforcement using Boron Nitride Nanotubes

Boron nitride nanotubes (BNNTs) have been proposed as a suitable reinforcement for metal matrix composites resulting in materials high mechanical strength. In this work quantum chemical calculations have been carried out to examine the strength of interactions of metals with BNNTs in order to provid...

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Bibliographic Details
Main Author: Bernhardt,Debra
Format: Report
Language:English
Subjects:
Alloys
Aluminum
BNNT(Boron nitride nanotubes)
Boron nitrides
carbon nanotubes
composite materials
Composites
Laminates and Composite Materials
metal matrix composites
Nanotubes
Refractory Fibers
ReinforcemenT
Theoretical Chemistry
Titanium
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Summary:Boron nitride nanotubes (BNNTs) have been proposed as a suitable reinforcement for metal matrix composites resulting in materials high mechanical strength. In this work quantum chemical calculations have been carried out to examine the strength of interactions of metals with BNNTs in order to provide insight into their bonding. Calculations were also carried out to study the effect of oxygen on the interactions. Titanium and aluminium are considered due to their relatively low densities, and copper is considered because copper alloys are known to have desirable properties for use as a structural material. Metal atoms, tetra-atomic metal clusters and metal surfaces comprising Al, Ti and Cu are considered, in addition to different crystal faces of an Al slab. Effects including the chirality of the nanotube, its diameter and the influence of vacancy defects and doping with carbon (producing boron/carbon nitride nanotubes, BCNNTs) have been studied. Ti exhibits the strongest binding to the BNNTs regardless of the conditions (impurities, defects or size of the cluster) and that C sites on the BCNNTs significantly increase the binding of the metals to the BNNTs. Among the three metals studied, Al is most sensitive to changes in the tube size, imperfections or defects in its atomistic environment, which often results in notable changes of its binding to the system. By contrast, Cu and Ti exhibits quite uniform behaviour and hardly change their binding energy with tube size for the systems investigated. Studies on the interaction of BNNTs with the surfaces of metal slabs found similar results with the main conclusions. Studies on how the interactions present at the interface of small aluminium clusters and boron nitride nanotubes change with the presence of atomic oxygen were also carried out.