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Thermomechanical properties of a single hexagonal boron nitride sheet

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Abstract

Using atomistic simulations we investigate the thermodynamical properties of a single atomic layer of hexagonal boron nitride (h-BN). The thermal induced ripples, heat capacity, and thermal lattice expansion of large scale h-BN sheets are determined and compared to those found for graphene (GE) for temperatures up to 1000 K. By analyzing the mean square height fluctuations $$< h^2>$$ and the height-height correlation function $$H(q)$$ we found that the h-BN sheet is a less stiff material as compared to graphene. The bending rigidity of h-BN: i) is about 16% smaller than the one of GE at room temperature (300 K), and ii) increases with temperature as in GE. The difference in stiffness between h-BN and GE results in unequal responses to external uniaxial and shear stress and different buckling transitions. In contrast to a GE sheet, the buckling transition of a h-BN sheet depends strongly on the direction of the applied compression. The molar heat capacity, thermal expansion coefficient and the Gruneisen parameter are estimated to be 25.2 J\,mol$$^{-1}$$\,K$$^{-1}$$, 7.2$$\times10^{-6}$$K$$^{-1}$$ and 0.89, respectively.

Most cited references4

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The structure of suspended graphene sheets

(2007)
The recent discovery of graphene has sparked significant interest, which has so far been focused on the peculiar electronic structure of this material, in which charge carriers mimic massless relativistic particle. However, the structure of graphene - a single layer of carbon atoms densely packed in a honeycomb crystal lattice - is also puzzling. On the one hand, graphene appears to be a strictly two-dimensional (2D) material and exhibits such a high crystal quality that electrons can travel submicron distances without scattering. On the other hand, perfect 2D crystals cannot exist in the free state, according to both theory and experiment. This is often reconciled by the fact that all graphene structures studied so far were an integral part of larger 3D structures, either supported by a bulk substrate or embedded in a 3D matrix. Here we report individual graphene sheets freely suspended on a microfabricated scaffold in vacuum or air. These membranes are only one atom thick and still display a long-range crystalline order. However, our studies by transmission electron microscopy (TEM) have revealed that suspended graphene sheets are not perfectly flat but exhibit intrinsic microscopic roughening such that the surface normal varies by several degrees and out-of-plane deformations reach 1 nm. The atomically-thin single-crystal membranes offer an ample scope for fundamental research and new technologies whereas the observed corrugations in the third dimension may shed light on subtle reasons behind the stability of 2D crystals.
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Boron nitride nanotubes and nanosheets.

(2010)
Hexagonal boron nitride (h-BN) is a layered material with a graphite-like structure in which planar networks of BN hexagons are regularly stacked. As the structural analogue of a carbon nanotube (CNT), a BN nanotube (BNNT) was first predicted in 1994; since then, it has become one of the most intriguing non-carbon nanotubes. Compared with metallic or semiconducting CNTs, a BNNT is an electrical insulator with a band gap of ca. 5 eV, basically independent of tube geometry. In addition, BNNTs possess a high chemical stability, excellent mechanical properties, and high thermal conductivity. The same advantages are likely applicable to a graphene analogue-a monatomic layer of a hexagonal BN. Such unique properties make BN nanotubes and nanosheets a promising nanomaterial in a variety of potential fields such as optoelectronic nanodevices, functional composites, hydrogen accumulators, electrically insulating substrates perfectly matching the CNT, and graphene lattices. This review gives an introduction to the rich BN nanotube/nanosheet field, including the latest achievements in the synthesis, structural analyses, and property evaluations, and presents the purpose and significance of this direction in the light of the general nanotube/nanosheet developments.
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Compression Behavior of Single-layer Graphene

(2010)
Central to most applications involving monolayer graphene is its mechanical response under various stress states. To date most of the work reported is of theoretical nature and refers to tension and compression loading of model graphene. Most of the experimental work is indeed limited to bending of single flakes in air and the stretching of flakes up to typically ~1% using plastic substrates. Recently we have shown that by employing a cantilever beam we can subject single graphene into various degrees of axial compression. Here we extend this work much further by measuring in detail both stress uptake and compression buckling strain in single flakes of different geometries. In all cases the mechanical response is monitored by simultaneous Raman measurements through the shift of either the G or 2D phonons of graphene. In spite of the infinitely small thickness of the monolayers, the results show that graphene embedded in plastic beams exhibit remarkable compression buckling strains. For large length (l)-to-width (w) ratios (> 0.2) the buckling strain is of the order of -0.5% to -0.6%. However, for l/w <0.2 no failure is observed for strains even higher than -1%. Calculations based on classical Euler analysis show that the buckling strain enhancement provided by the polymer lateral support is more than six orders of magnitude compared to suspended graphene in air.
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Author and article information

Journal
22 April 2013
Article
10.1103/PhysRevB.87.184106
1304.5972