Composite Reinforcement using Boron Nitride Nanotubes
Abstract
Boron nitride nanotubes have been proposed as a suitable reinforcement for metal matrix composites. In order to be effective, the interaction between the metal and the nanotube needs to be strong while retaining the nanotube structure. This project involves the use of computational quantum chemistry to study interactions of aluminium \201Al\202 and titanium \201Ti\202 metal clusters with boron nitride nanotubes \201BNNT\202. First-principles density-functional theory plus dispersion \201DFT-D\202 calculations were carried out using the DMol3 module in Materials Studio. Preliminary results were obtained by considering interactions of the nanotubes with small clusters of 1?4 metal atoms. The effect of varying the radius of the nanotubes and the size of aluminium and titanium clusters was considered. In addition the strength and nature of the binding to both pristine and defective boron nitride nanotubes was compared. The results suggest that strong binding of Al and Ti with BNNTs can be obtained, and that this is obtained with little disruption to the BNNT structure. When defects are present in the tubes, the binding becomes stronger, and Al or Ti atoms are incorporated into the structure of the BNNT to repair the defect.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 09, 2014
- Accession Number
- ADA601233
Entities
People
- Debra Searles
Organizations
- University of Queensland