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 AlN and AlB 2 was due to N-or B-vacancy defects within the BNNTs.

Archives of Foundry Engineering

“…In the computational research made by Rohmann et al [21], it has been reported that the tensile strength value of BNNT reinforced aluminum matrix composite produced by powder metallurgy can only reach 300 MPa with the addition of 3 to 5 wt% powder [17]. Ultimate tensile test results (Fig 7) are varying between 250-350 MPa.…”

Boron Nitride Nanotubes Reinforced Metal Matrix Nanocomposites: A Review

“…In addition, it was noted that the BNNTs breaks and slide inside the aluminum matrix. Rohman et al, 12 investigated the interaction of BNNTs with aluminum using quantum chemical calculations. They have taken neat BNNTs and BNNTs with vacancy defects of boron and nitrogen atoms interaction with Al 4 cluster and Al surface.…”

Boron Nitride Nanotube–Reinforced Titanium Composite with Controlled Interfacial Reactions by Spark Plasma Sintering

“…A significant drawback in the addition of CNTs to metallic matrices is their low-temperature stability (~500 o C), and high reactivity with metal matrices resulting in the partial or complete transformation to brittle carbide species. 55,56 . Improved wetting conditions between the metal matrix and the nanotube was found to impart increments in elastic modulus of the Al matrix by 2× (134 GPa), with effective transfer of load mechanisms such as crack bridging, nanotube pull-out, etc 4,[53][54][55] ( Figure 10 b and c).…”