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cauchy-born rule

Ajeet Kumar's picture

Microscopic definition of internal force, moment and associated stiffnesses in one-dimensional nanostructures at finite temperature

We present a one-dimensional variant of the Irving-Kirkwood-Noll procedure to derive microscopic expressions of internal contact force and moment in one-dimensional nanostructures. We show that these expressions must contain both the potential and kinetic parts: just the potential part does not yield meaningful continuum results. We further specialize these expressions for helically repeating one-dimensional nanostructures for their extension, torsion and bending deformation. As the Irving-Kirkwood-Noll procedure does not yield expressions of stiffnesses, we resort to a thermodynamic equilibrium approach to first obtain the Helmholtz free energy of the supercell of helically repeating nanostructures. We then obtain expressions of axial force, twisting moment, bending moment and the associated stiffnesses by taking the first and second derivatives of the Helmholtz free energy with respect to conjugate strain measures. The derived expressions are used in finite temperature molecular dynamics simulation to study extension, torsion and bending of single-walled carbon nanotubes and their buckling.
The article will soon appear in the Mathematics and Mechanics of Solids. The same can be accessed at the following link: https://www.researchgate.net/publication/337873624_Microscopic_definitio...

Ajeet Kumar's picture

Effect of surface elasticity on extensional and torsional stiffnesses of isotropic circular nanorods

We present a continuum formulation to obtain simple expressions demonstrating the effects of surface residual stress and surface elastic constants on extensional and torsional stiffnesses of isotropic circular nanorods. Unlike the case of rectangular nanorods, we show that the stiffnesses of circular nanorods also depend on surface residual stress components. This is attributed to non-zero surface curvature inherent in circular nanorods.

Ajeet Kumar's picture

Effect of material nonlinearity on spatial buckling of nanorods and nanotubes

You may be interested in reading our following article: http://link.springer.com/article/10.1007/s10659-016-9586-1. We show the importance of incorporating material nonlinearity for accurate simulation of nanorods and nanotubes. The linear material laws are shown to give completely erroneous results. The nonlinear material laws for nanorods were obtained using the recently proposed "Helical Cauchy-Born rule". We also discuss how surface stress affects buckling in such nanostructures.

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