Modeling of Glass Fiber with Surface Cracks-A Molecular Dynamics Simulation Study

摘要

Theoretical strength of glass fiber is much higher than the experimental values. Itis believed that nano-meter size surface cracks, which are developed on the fibersurface during manufacturing and later on handling, deteriorate fiber strength. In thepaper, effects of surface crack on the mechanical properties (modulus and strength)of glass fiber are studied through reactive all-atom molecular dynamics (MD)simulations. Surface cracks of different length are created by deleting atoms. Twotypes of reactive force fields - ReaxFF and Tersoff, are considered to assess theiraccuracy and computational expense. Simulation results indicate that surface crackshave no effect on glass fiber modulus, however, fiber strength is significantly affectedby surface crack. Presence of surface cracks reduces fiber strength. With the increasein crack length, strength decreases and MD derived strength-crack length response isin good agreement with theoretical prediction.