Multiscale model for bottom-up prediction of failure parameters of unidirectional carbon-fiber-reinforced composite lamina from the atomic to filament-scales, and its application to failure modeling of open-hole quasi-isotropic composite laminates

A multiscale model is developed to comprehensively predict the failure parameters associated with the elasto-plasticity of a unidirectional carbon-fiber-reinforced composite lamina; the prediction is performed according to the resin-matrix design. The developed model involves quantum-chemical reaction-path calculations, molecular-dynamics simulations, and micromechanical analyses at the filament scale. The presented model is further combined with an advanced numerical approach developed based on an extended finite-element method, to analyze composites at the laminate scale. Using the established four-scale model, the open-hole tension and compression of a quasi-isotropic laminate are simulated, starting from the composition of an epoxy resin. The predicted elasto-plastic properties and strengths of a unidirectional lamina are in good agreement with the previously reported experimental results. Furthermore, the strengths predicted for the open-hole tests are also plausible, as they are similar to the experimental values reported in literature. The established multiscale model is expected to be useful in composite-material development as it facilitates rapid and exhaustive analysis.