Molecular Dynamics Modeling of the Structural Failure of Glass

Molecular Dynamics (MD) methods for modeling the structure and kinetic behavior of ceramics and glasses are reviewed and discussed while emphasizing the effect of various potential functions on the structure developed and the relevance of model calculations. Two dynamic experiments from the authors’ research are used as examples of modeling technique and interpretation of results. In the first, a Lennard-Jones force function is used to model the behavior of viscous liquids under large deformations. In the second, the brittle response of amorphous SiO 2 modeled with an ionic Born-Mayer-Huggins interparticle potential is investigated at very high deformation rates. A comparison of results with experiment show the limitations and the great promise of the MD approach.