http://imechanica.org/node/1251 Comments for "Internal lattice relaxation of single-layer graphene under in-plane deformation" en http://imechanica.org/node/1251 <p> This paper has been published in <em><strong>Journal of the Mechanics and Physics of Solids</strong></em> 56 (2008), pp. 1609-1623 (<a href="http://dx.doi.org/10.1016/j.jmps.2007.07.013">doi:10.1016/j.jmps.2007.07.013</a>). </p> <p> <strong>Abstract </strong> </p> <p> For noncentrosymmetric crystals, internal lattice relaxation must be considered for theoretical predictions of elastic properties. This paper develops a molecular dynamics approach for determination of the internal relaxation displacement in a single-layer graphene sheet under macroscopically homogeneous in-plane deformation. Based on an analytical interatomic potential, a generally nonlinear relationship between the internal relaxation displacement and the applied macroscopic strain is obtained explicitly from molecular dynamics simulations with a rhombic unit cell under finite deformation. A linear relationship is derived for relatively small strains, which can be conveniently incorporated into a continuum description of the elastic behavior of graphene. It is found that the internal relaxation has a strong effect on theoretical elastic moduli of graphene. In addition, the relationship between elastic properties for graphene and carbon nanotubes is discussed. </p> <br class="clear" /> http://imechanica.org/node/1251#comments research carbon nanotubes graphene internal relaxation molecular dynamics R. Huang Group Research Mon, 16 Apr 2007 13:28:11 -0400 Jun Zhou 1251 at http://imechanica.org