TY - JOUR

T1 - Simulation of mechanical parameters of graphene using the DREIDING force field

AU - Korobeynikov, S. N.

AU - Alyokhin, V. V.

AU - Babichev, A. V.

PY - 2018/6/1

Y1 - 2018/6/1

N2 - Molecular mechanics/molecular dynamics (MM/MD) methods are widely used in computer simulations of deformation (including buckling, vibration, and fracture) of low-dimensional carbon nanostructures (single-layer graphene sheets (SLGSs), single-walled nanotubes, fullerenes, etc). In MM/MD simulations, the interactions between carbon atoms in these nanostructures are modeled using force fields (e.g., AIREBO, DREIDING, MM3/MM4). The objective of the present study is to fit the DREIDING force field parameters (see Mayo et al. J Phys Chem 94:8897–8909, 1990) to most closely reproduce the mechanical parameters of graphene (Young’s modulus, Poisson’s ratio, bending rigidity modulus, and intrinsic strength) known from experimental studies and quantum mechanics simulations since the standard set of the DREIDING force field parameters (see Mayo et al. 1990) leads to unsatisfactory values of the mechanical parameters of graphene. The values of these parameters are fitted using primitive unit cells of graphene acted upon by forces that reproduce the homogeneous deformation of this material in tension/compression, bending, and fracture. (Different sets of primitive unit cells are used for different types of deformation, taking into account the anisotropic properties of graphene in states close to failure.) The MM method is used to determine the dependence of the mechanical moduli of graphene (Young’s modulus, Poisson’s ratio, and bending rigidity modulus) on the scale factor. Computer simulation has shown that for large linear dimensions of SLGSs, the mechanical parameters of these sheets are close to those of graphene. In addition, computer simulation has shown that accounting for in-layer van der Waals forces has a small effect on the value of the mechanical moduli of graphene.

AB - Molecular mechanics/molecular dynamics (MM/MD) methods are widely used in computer simulations of deformation (including buckling, vibration, and fracture) of low-dimensional carbon nanostructures (single-layer graphene sheets (SLGSs), single-walled nanotubes, fullerenes, etc). In MM/MD simulations, the interactions between carbon atoms in these nanostructures are modeled using force fields (e.g., AIREBO, DREIDING, MM3/MM4). The objective of the present study is to fit the DREIDING force field parameters (see Mayo et al. J Phys Chem 94:8897–8909, 1990) to most closely reproduce the mechanical parameters of graphene (Young’s modulus, Poisson’s ratio, bending rigidity modulus, and intrinsic strength) known from experimental studies and quantum mechanics simulations since the standard set of the DREIDING force field parameters (see Mayo et al. 1990) leads to unsatisfactory values of the mechanical parameters of graphene. The values of these parameters are fitted using primitive unit cells of graphene acted upon by forces that reproduce the homogeneous deformation of this material in tension/compression, bending, and fracture. (Different sets of primitive unit cells are used for different types of deformation, taking into account the anisotropic properties of graphene in states close to failure.) The MM method is used to determine the dependence of the mechanical moduli of graphene (Young’s modulus, Poisson’s ratio, and bending rigidity modulus) on the scale factor. Computer simulation has shown that for large linear dimensions of SLGSs, the mechanical parameters of these sheets are close to those of graphene. In addition, computer simulation has shown that accounting for in-layer van der Waals forces has a small effect on the value of the mechanical moduli of graphene.

KW - 74E15

KW - 74K20

KW - ATOMISTIC-CONTINUUM

KW - ELECTRONIC-PROPERTIES

KW - ELASTIC PROPERTIES

KW - AB-INITIO

KW - FINITE-ELEMENT

KW - SINGLE-LAYER GRAPHENE

KW - BENDING STIFFNESS

KW - WALLED CARBON NANOTUBES

KW - MOLECULAR-MECHANICS

KW - YOUNGS MODULUS

UR - http://www.scopus.com/inward/record.url?scp=85045073196&partnerID=8YFLogxK

U2 - 10.1007/s00707-018-2115-5

DO - 10.1007/s00707-018-2115-5

M3 - Article

AN - SCOPUS:85045073196

VL - 229

SP - 2343

EP - 2378

JO - Acta Mechanica

JF - Acta Mechanica

SN - 0001-5970

IS - 6

ER -