Interaction of boron nitride nanotubes with aluminum: a computational study

Abstract

The interaction of boron nitride nanotubes (BNNTs) with Al has been investigated by means of quantum chemical calculations. Two model structures were used: a BNNT adsorbing a four atom Al-4 cluster and a BNNT adsorbed on Al surfaces of different crystallographic orientations. The BNNTs were modeled as (i) pristine and as (ii) having a boron (B-) or a nitrogen (N-) vacancy defect. The results indicated that the trends in binding energy for Al-4 clusters were similar to those of the adsorption on Al surfaces, while the Al surface orientation has a limited effect. In all cases, the calculations reveal that Al binding to a BNNT was strongly enhanced at a defect site on the BNNT surface. This higher binding was accompanied by a significant distortion of the Al cluster or the Al lattice near the respective vacancy. In case of a B-vacancy, insertion of an Al atom into the defect of the BNNT lattice, was observed. The calculations suggest that in the BNNT/Al metal matrix composites, a defect-free BNNT experiences a weak binding interaction with the Al matrix and the commonly observed formation of AIN and AIB(2) was due to N- or B-vacancy defects within the BNNTs