Computational study on the effect of aspect ratio on Young’s modulus of boron nitride nanosheets

The effect of the aspect ratio on Young’s modulus (E) of boron nitride nanosheets (BNNS) was evaluated using molecular dynamics simulation techniques employing the Tersoff potential field. The aspect ratio (L/B) of BNNS may influence the elastic properties; therefore, the values are varied from 2 to 12. Our results revealed that the E of BNNS decreased with an increase in the aspect ratio up to 9 and then became stable in both the armchair and zigzag directions. It is anticipated that the result will provide a beneficial understanding of the elastic properties of BNNS, which can aid in the design and implementation of structured and tailored NEMS devices, transistors, sensors, lightweight materials, and automotive sectors.

[1]  Ahmed A Abdala,et al.  Large scale synthesis of hexagonal boron nitride nanosheets and their use in thermally conductive polyethylene nanocomposites , 2021, International Journal of Energy Research.

[2]  S. I. Kundalwal,et al.  Transversely isotropic elastic properties of multi-walled boron nitride nanotubes under a thermal environment , 2020, Nanotechnology.

[3]  A. N. Shirazi,et al.  Mechanical responses of pristine and defective hexagonal boron-nitride nanosheets: A molecular dynamics investigation , 2020, Frontiers of Structural and Civil Engineering.

[4]  Lu Xie,et al.  Molecular Dynamics Simulation on Mechanical and Piezoelectric Properties of Boron Nitride Honeycomb Structures , 2019, Nanomaterials.

[5]  H. Ovesy,et al.  Mechanical Properties and Failure Behavior of Hexagonal Boron Nitride–Graphene van der Waals Heterostructures through Molecular Dynamics Simulation , 2019 .

[6]  Shenmin Zhang,et al.  High thermal conductivity of high-quality monolayer boron nitride and its thermal expansion , 2019, Science Advances.

[7]  S. Kundalwal,et al.  Effect of atom vacancies on elastic and electronic properties of transversely isotropic boron nitride nanotubes: A comprehensive computational study , 2019, Computational Materials Science.

[8]  S. Sadeghzadeh,et al.  Studying the effects of longitudinal and transverse defects on the failure of hybrid graphene-boron nitride sheets: A molecular dynamics simulation , 2018, Physica E: Low-dimensional Systems and Nanostructures.

[9]  T. Rabczuk,et al.  Molecular dynamics study on the mechanical properties of carbon doped single-layer polycrystalline boron-nitride nanosheets , 2018, Computational Materials Science.

[10]  Chi‐Man Lawrence Wu,et al.  Mechanical properties and failure behavior of hexagonal boron nitride sheets with nano-cracks , 2017 .

[11]  M. Katsnelson,et al.  Extended Tersoff potential for boron nitride: Energetics and elastic properties of pristine and defective h -BN , 2017 .

[12]  S. Rouhi,et al.  Investigation of the Elastic Properties of Graphenylene Using Molecular Dynamics Simulations , 2016 .

[13]  Chi‐Man Lawrence Wu,et al.  Mechanical properties and failure behaviors of the interface of hybrid graphene/hexagonal boron nitride sheets , 2016, Scientific Reports.

[14]  Dmitri Golberg,et al.  Functionalized hexagonal boron nitride nanomaterials: emerging properties and applications. , 2016, Chemical Society reviews.

[15]  M. C. Valsakumar,et al.  Directional anisotropy, finite size effect and elastic properties of hexagonal boron nitride , 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

[16]  Y. Chen,et al.  Atomically Thin Boron Nitride: Unique Properties and Applications , 2016, 1605.01136.

[17]  R. Kumar,et al.  Atomistic modeling of BN nanofillers for mechanical and thermal properties: a review. , 2016, Nanoscale.

[18]  M. Dresselhaus,et al.  Synthesis of large-area multilayer hexagonal boron nitride for high material performance , 2015, Nature Communications.

[19]  G. Cuniberti,et al.  Mechanical properties of polycrystalline boron-nitride nanosheets , 2014 .

[20]  Chengyuan Wang,et al.  Effects of temperature and strain rate on the mechanical properties of hexagonal boron nitride nanosheets , 2014 .

[21]  Ching-Ping Wong,et al.  Large-scale production of two-dimensional nanosheets , 2012 .

[22]  Y. Rémond,et al.  Investigation of tensile response and thermal conductivity of boron-nitride nanosheets using molecular dynamics simulations , 2012 .

[23]  Fujio Izumi,et al.  VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data , 2011 .

[24]  Zhengtang Luo,et al.  Chemical Vapor Deposition of Boron Nitride Nanosheets on Metallic Substrates via Decaborane/Ammonia Reactions , 2011 .

[25]  H. Zeng,et al.  “Chemical Blowing” of Thin‐Walled Bubbles: High‐Throughput Fabrication of Large‐Area, Few‐Layered BN and Cx‐BN Nanosheets , 2011, Advanced materials.

[26]  Suvranu De,et al.  Mechanical properties of the hexagonal boron nitride monolayer: Ab initio study , 2011, 1107.1453.

[27]  Wanlin Guo,et al.  "White graphenes": boron nitride nanoribbons via boron nitride nanotube unwrapping. , 2010, Nano letters.

[28]  G. Ciofani.  Potential applications of boron nitride nanotubes as drug delivery systems , 2010, Expert opinion on drug delivery.

[29]  Alicja Bachmatiuk,et al.  Atomic resolution imaging and topography of boron nitride sheets produced by chemical exfoliation. , 2010, ACS nano.

[30]  K. Michel,et al.  Theory of elastic and piezoelectric effects in two-dimensional hexagonal boron nitride , 2009 .

[31]  A. Menciassi,et al.  Folate Functionalized Boron Nitride Nanotubes and their Selective Uptake by Glioblastoma Multiforme Cells: Implications for their Use as Boron Carriers in Clinical Boron Neutron Capture Therapy , 2008, Nanoscale research letters.

[32]  H. Liem,et al.  Enhanced thermal conductivity of boron nitride epoxy‐matrix composite through multi‐modal particle size mixing , 2007 .

[33]  Andre K. Geim,et al.  The rise of graphene. , 2007, Nature materials.

[34]  Takashi Taniguchi,et al.  Elasticity of hexagonal boron nitride: Inelastic x-ray scattering measurements , 2006 .

[35]  K. Novoselov,et al.  Two-dimensional atomic crystals. , 2005, Proceedings of the National Academy of Sciences of the United States of America.

[36]  Shui-Tong Lee,et al.  Synthesis of Boron nitride nanotubes by means of excimer laser ablation at high temperature , 1998 .

[37]  Alex Zettl,et al.  Measurement of the Elastic Modulus of a Multi-Wall Boron Nitride Nanotube , 1998 .

[38]  Steve Plimpton,et al.  Fast parallel algorithms for short-range molecular dynamics , 1993 .

[39]  S. Kundalwal,et al.  Enhancing the piezoelectric properties of boron nitride nanotubes through defect engineering , 2021 .

[40]  S. I. Kundalwal,et al.  Effect of aspects ratio on Young’s modulus of boron nitride nanotubes: A molecular dynamics study , 2020 .

[41]  P. Young.  The leapfrog method and other “ symplectic ” algorithms for integrating Newton ’ s laws of motion , 2013 .

[42]  A. Stukowski.  Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool , 2009 .

[43]  C. Fisher,et al.  Tersoff Potential Parameters for Simulating Cubic Boron Carbonitrides , 2000 .

[44]  Harry G. Drickamer,et al.  Effect of High Pressure on the Lattice Parameters of Diamond, Graphite, and Hexagonal Boron Nitride , 1966 .