Nanomechanics of single layer hybrid boron nitride-carbon nanosheets: A molecular dynamics study

V Vijayaraghavan and LC Zhang, COMPUTATIONAL MATERIALS SCIENCE, 159, 376-384 (2019).

DOI: 10.1016/j.commatsci.2018.12.042

The article presents an investigation on the mechanics of single layer boron nitride-carbon (BN-C) nanosheets using molecular dynamics simulations. The effective Young's modulus of the BN-C nanosheets with varying BN concentration is first obtained by a multiscale method. The mechanics of BN-C nanosheets, with BN and graphene segments in series and parallel arrangement are then investigated. The studies showed that the BN-C nanosheet with parallel arrangement exhibits slightly improved mechanical resistance than the BN-C nanosheet with series arrangement. Furthermore, regardless of arrangement, it was found that the BN-C nanosheet loaded in zigzag direction exhibits superior tensile characteristics. While the tensile properties of BN-C nanosheet decreases with increasing defect concentration, the rate of drop was found to be strongly sensitive to the defect location. The studies also revealed that the weakening of BN-C nanosheet with defects seems to be less pronounced at elevated temperatures. The investigations on the mechanics of BN-C nanosheet conducted in this study could assist in the design of efficient nanoelectromechanical devices, nanoscale devices, and nanocomposites.

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