Cracks and Crazes: On calculating the macroscopic fracture energy of glassy polymers from molecular simulations

Details Cracks and Crazes: On calculating the macroscopic fracture energy of glassy polymers from molecular simulations Cracks and Crazes: On calculating the macroscopic fracture energy of glassy polymers from molecular simulations

2001-11-30

arxiv.org/abs/cond-mat/0112006v2

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevLett.89.148304

We combine molecular dynamics simulations of deformations at the submicron scale with a continuum fracture mechanics calculation for the onset of crack propagation to predict the macroscopic fracture toughness of amorphous glassy polymers. Key ingredients in this multiscale approach are the elastic properties of polymer crazes and the stress at which craze fibrils fail through chain pullout or scission. Our results are in quantitative agreement with dimensionless ratios that describe experimental polymers and their variation with temperature, polymer length and polymer rigidity.

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