First-principles derived force field for h-BN monolayer nanostructures: Applications to sheets, nanotubes and nanotori

Abstract

In this work, we present an empirical force field for hexagonal boron nitride (hBN) monolayers, derived via a bottom-up strategy from first principles calculations. We aim to deliver a simple analytical force field for boron nitride which is efficient and applicable to large-scale simulations, without compromising its accuracy. The force field is developed with the goal to analytically reproducing the potential energy contributions arising from planar bond-stretching and bond-angle-bending deformations, as well as from out-of-plane torsional deformations, as obtained from periodic density functional theory calculations. Analytical anharmonic potential energy functions were employed to describe and parameterize the force field through a fitting process. The potential is applied for estimating in-plane (stiffness matrix and elastic constants) and out-of-plane (bending and Gaussian rigidity) mechanical properties of monolayer hBNs using both molecular mechanics calculations and analytical formulas. Additionally, we determined the elastic properties of more complex nanostructures, including hBN nanotubes and nanotori. By combining a continuum model for bent hollow beams with the definition of bending rigidity, we validate the model predictions against an analytical expression for the bending rigidity of large-diameter hBN nanotubes, expressed as a function of their radius and the in-plane Young modulus.

References in corpus (19)

• SciPy 1.0--Fundamental Algorithms for Scientific Computing in Python
• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Quantum ESPRESSO toward the exascale
• Intrinsic ripples in graphene
• Hexagonal boron nitride is an indirect bandgap semiconductor
• Mechanical Properties of Atomically Thin Boron Nitride and the Role of Interlayer Interactions
• High thermal conductivity of high-quality monolayer boron nitride and its thermal expansion
• Mechanics properties of Mono-layer Hexagonal Boron Nitride: Ab initio study
• Mechanics and Tunable Bandgap by Straining in Single-Layer Hexagonal Boron-Nitride
• In-plane force fields and elastic properties of graphene
• Thermomechanical properties of a single hexagonal boron nitride sheet
• Graphene nano ribbons subjected to axial stress
• Energy transfer in strained graphene assisted by discrete breathers excited by external ac driving
• Computational study of the thermal conductivity in defective carbon nanostructures
• Contrasting Elastic Properties of Heavily B- and N-doped Graphene, with Random Distributions Including Aggregates
• The Gaussian Stiffness of Graphene deduced from a Continuum Model based on Molecular Dynamics Potentials
• Atomistic potential for graphene and other sp${}^2$ carbon systems
• A Torsional potential for graphene derived from fitting to DFT results