Crack propagation in silica from reactive classical molecular dynamics simulations

JM Rimsza and RE Jones and LJ Criscenti, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 1488-1499 (2018).

DOI: 10.1111/jace.15292

Mechanistic insight into the process of crack growth can be obtained through molecular dynamics (MD) simulations. In this investigation of fracture propagation, a slit crack was introduced into an atomistic amorphous silica model and mode I stress was applied through far-field loading until the crack propagates. Atomic displacements and forces and an Irving-Kirkwood method with a Lagrangian kernel estimator were used to calculate the J-integral of classical fracture mechanics around the crack tip. The resulting fracture toughness (K-IC), 0.76 +/- 0.16 MPa root m, agrees with experimental values. In addition, the stress fields and dissipation energies around the slit crack indicate the development of an inelastic region similar to 30 angstrom in diameter. This is one of the first reports of K-IC values obtained from up-scaled atomic-level energies and stresses through the J-integral. The application of the ReaxFF classical MD force field in this study provides the basis for future research into crack growth in multicomponent oxides in a variety of environmental conditions.

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