Details

Autor(en) / Beteiligte

• Rimsza, Jessica M.
• Jones, Reese E.
• Criscenti, Louise J.

Titel

Crack propagation in silica from reactive classical molecular dynamics simulations

Ist Teil von

• Journal of the American Ceramic Society, 2018-04, Vol.101 (4), p.1488-1499

Ort / Verlag

Columbus: Wiley Subscription Services, Inc

Erscheinungsjahr

2018

Quelle

Wiley Online Library

Beschreibungen/Notizen

• 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 (KIC), 0.76 ± 0.16 MPa√m, agrees with experimental values. In addition, the stress fields and dissipation energies around the slit crack indicate the development of an inelastic region ~30Å in diameter. This is one of the first reports of KIC 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.