Continuum-DFT multiscale model to investigate linear/nonlinear anisotropic mechanical characterization of crystal phase of nylon-6, 6

In this work, a continuum model is investigated to predict linear/nonlinear behavior of α-crystal phase of nylon-6, 6. As a reliable technique, dispersion corrected density functional theory (DFT-D) is utilized to evaluate the linear/nonlinear behavior of this material in the continuum model. Consequently, a sophisticated continuum-DFT model is found to reproduce accurately the results of DFT-D model.105