Discrete Homogenization in Graphene Sheet Modeling

Graphene sheets can be considered as lattices consisting of atoms and of interatomic bonds. Their bond lengths are smaller than one nanometer. Simple models describe their behavior by an energy that takes into account both the interatomic lengths and the angles between bonds. We make use of their periodic structure and we construct an equivalent macroscopic model by means of a discrete homogenization technique. Large three-dimensional deformations of graphene sheets are thus governed by a membrane model whose constitutive law is implicit. By linearizing around a prestressed configuration, we obtain linear membrane models that are valid for small displacements and whose constitutive laws are explicit. When restricting to two-dimensional deformations, we can linearize around a rest configuration and we provide explicit macroscopical mechanical constants expressed in terms of the interatomic tension and bending stiffnesses.

[1]  T. Ebbesen,et al.  Exceptionally high Young's modulus observed for individual carbon nanotubes , 1996, Nature.

[2]  Luc T. Wille,et al.  Elastic properties of single-walled carbon nanotubes in compression , 1997 .

[3]  R. Ruoff,et al.  Strength and breaking mechanism of multiwalled carbon nanotubes under tensile load , 2000, Science.

[4]  D. Caillerie,et al.  Continuous modeling of lattice structures by homogenization , 1998 .

[5]  D. Brenner,et al.  Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films. , 1990, Physical review. B, Condensed matter.

[6]  J. J. Telega,et al.  Nonlinear Homogenization and its Applications to Composites, Polycrystals and Smart Materials , 2005 .

[7]  Z. C. Tu,et al.  Single-walled and multiwalled carbon nanotubes viewed as elastic tubes with the effective Young's moduli dependent on layer number , 2001, cond-mat/0112454.

[8]  J. Z. Liu,et al.  Effect of a rippling mode on resonances of carbon nanotubes. , 2001, Physical review letters.

[9]  M. Gurtin,et al.  An introduction to continuum mechanics , 1981 .

[10]  R. Ruoff,et al.  Tensile loading of ropes of single wall carbon nanotubes and their mechanical properties , 2000, Physical review letters.

[11]  J. Tersoff,et al.  New empirical approach for the structure and energy of covalent systems. , 1988, Physical review. B, Condensed matter.

[12]  Erik Dujardin,et al.  Young's modulus of single-walled nanotubes , 1998 .

[13]  G. Odegard Equivalent-Continuum Modeling of Nanostructured Materials , 2007 .

[14]  J. C. Simo,et al.  A justification of nonlinear properly invariant plate theories , 1993 .

[15]  J. Bernholc,et al.  Nanomechanics of carbon tubes: Instabilities beyond linear response. , 1996, Physical review letters.

[16]  Bing-Lin Gu,et al.  First-principles study on morphology and mechanical properties of single-walled carbon nanotube , 2001 .

[17]  Xavier Gonze,et al.  Energetics of negatively curved graphitic carbon , 1992, Nature.

[18]  E. Sanchez-Palencia Non-Homogeneous Media and Vibration Theory , 1980 .

[19]  Charles M. Lieber,et al.  Nanobeam Mechanics: Elasticity, Strength, and Toughness of Nanorods and Nanotubes , 1997 .

[20]  S. Antman Nonlinear problems of elasticity , 1994 .

[21]  Robertson,et al.  Energetics of nanoscale graphitic tubules. , 1992, Physical review. B, Condensed matter.

[22]  Norman L. Allinger,et al.  Molecular mechanics. The MM3 force field for hydrocarbons. 1 , 1989 .

[23]  D. Caillerie,et al.  Cell-to-Muscle homogenization. Application to a constitutive law for the myocardium , 2003 .

[24]  X. Blanc,et al.  From Molecular Models¶to Continuum Mechanics , 2002 .

[25]  Zhou Jianjun,et al.  STRAIN ENERGY AND YOUNG'S MODULUS OF SINGLE-WALL CARBON NANOTUBES CALCULATED FROM ELECTRONIC ENERGY-BAND THEORY , 2000 .

[26]  D. Carlson,et al.  On the traction problem of dead loading in linear elasticity with initial stress , 1994 .

[27]  Daniel Coutand Théorèmes d'existence pour un modèle membranaire « proprement invariantde plaque non linéairement élastique , 1997 .

[28]  Andrea Braides,et al.  The Passage from Discrete to Continuous Variational Problems: a Nonlinear Homogenization Process , 2004 .