Crack propagation in silica from reactive classical molecular dynamics simulations. Issue 4 (8th November 2017)

• Record Type: Journal Article
• Authors: Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J.
• Is Part Of: Journal of the American Ceramic Society. Volume 101:Issue 4(2018)
• Page Start: 1488
• Page End: 1499
• Publication Date: 2017-11-08
• Subjects: atomistic modeling -- bulk amorphous materials -- fracture toughness -- generalized J‐integral; Ceramics -- Periodicals; 620.1405
• DOI: 10.1111/jace.15292
• Languages: English
• ISSNs: 0002-7820

Abstract

Abstract: 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.