Investigation of tensile response and thermal conductivity of boron-nitride nanosheets using molecular dynamics simulations Bohayra Mortazavi a,b,n , Yves Re ´ mond a a Institut de Me´canique des Fluides et des Solides, University of Strasbourg/CNRS, 2 Rue Boussingault, 67000 Strasbourg, France b Centre de Recherche Public Henri Tudor, Department of Advanced Materials and Structures, 66, rue de Luxembourg BP 144, L-4002 Esch/Alzette, Luxembourg HIGHLIGHTS c MD is used for studying the thermal and tensile response of boron-nitride sheets. c Elastic modulus is acquired to be around 800–850 GPa and dependent on chirality. c Boron-nitride nanostructures present highly brittle failure behavior. c Thermal conductivity is predicted to be around 80 W/m-K and independent of chirality. article info Article history: Received 24 April 2012 Received in revised form 28 April 2012 Accepted 9 May 2012 abstract In this paper, we employed classical molecular dynamics simulations using the Tersoff potential for the evaluation of thermal conductivity and tensile response of single-layer boron-nitride sheets (SBNS). By carrying out uniaxial tension simulations, the elastic moduli of SBNS structures are predicted to be close to those of boron-nitride nanotubes in a range between 0.8 and 0.85 TPa for different chirality directions. Performing non-equilibrium molecular dynamics simulations, the thermal conductivity of SBNS is predicted to be around 80 W/m-K, which is shown to be independent of chirality directions. & 2012 Elsevier B.V. All rights reserved. 1. Introduction Recent development in fabrication of nanosized two-dimen- sional materials with honeycomb structures such as graphene [1] and boron-nitride nanosheets have attracted much attention due to their remarkable material properties. Especially, graphene has shown to present exceptionally high thermal conductivity [2], mechanical [3] and electrical properties [4]. Boron-nitride nano- tubes discovered in the middle of 1990s [5,6] have very similar structures to carbon nanotubes and has shown some noticeable properties such as a wide band gap (  5.5 eV) [7], high tempera- ture resistance to oxygen ( 4900 1C) [8], deep ultraviolet photon emission [9], good mechanical strength [10] and piezoelectricity [11]. Boron-nitride nanosheets have a structure analog of graphene in which alternating boron and nitrogen atoms substitute for carbon atoms. Undisputedly, compared to nanoscale carbon struc- tures (carbon nanotubes and graphene), both of the boron-nitride nanotubes and nanosheets have remained much less explored [12]. Boron-nitride nanostructures have several advantages for various applications in comparison with carbon nanosystems, for example, they are electrically insulating [5,6], they have considerable che- mical and thermal stabilities [8], but at the same time they have comparable mechanical properties to carbon structures [12] and they present considerable thermal conductivity. For engineering applications and materials design, the fundamental understanding and predictability of the boron-nitride nanosheets properties are critical issues. Studies on the boron-nitride nanostructures have been mostly focused on the nanotubes and there exist limited theoretical and experimental knowledge for boron-nitride nanosheets. In this paper, we employed classical molecular dynamics (MD) simula- tions for studying the thermal conductivity and tensile response of SBNS using the Tersoff potential [13] parameterization for the boron and nitrogen atoms proposed by Matsunaga et al. [14,15]. By performing the uniaxial tensile simulations, we studied the mechanical response of boron-nitride nanosheets and nanotubes. We particularly studied the effects of loading strain rates and chirality directions on the elastic modulus and tensile strength of boron-nitride nanostructures. We observed that the stress–strain response of boron-nitride nanosheets coincide with that of nanotubes. The acquired elastic modulus for boron-nitride nano- tubes is in good agreement with experimental, theatrical and numerical studies in the literature. Our study suggests that the Contents lists available at SciVerse ScienceDirect journal homepage: www.elsevier.com/locate/physe Physica E 1386-9477/$ - see front matter & 2012 Elsevier B.V. All rights reserved. http://dx.doi.org/10.1016/j.physe.2012.05.007 n Corresponding author at: University of Strasbourg/CNRS, Institut de Me ´ canique des Fluides et des Solides, 2 Rue Boussingault, 67000 Strasbourg, France (Bohayra Mortazavi). Tel.: þ33 6 03 59 96 08; fax: þ33 3 68 85 29 36. E-mail address: bohayra.mortazavi@tudor.lu (B. Mortazavi). Please cite this article as: B. Mortazavi, Y. Re ´ mond, Physica E (2012), http://dx.doi.org/10.1016/j.physe.2012.05.007 Physica E ] (]]]]) ]]]–]]]