Crack propagation in silica from reactive classical molecular dynamics simulations

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

doi:10.1111/jace.15292

Crack propagation in silica from reactive classical molecular dynamics simulations

Journal Article · Sat Oct 21 00:00:00 EDT 2017 · Journal of the American Ceramic Society

DOI:https://doi.org/10.1111/jace.15292· OSTI ID:1473956

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Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

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√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. In conclusion, 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.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Sandia National Laboratories, Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1473956

Alternate ID(s):: OSTI ID: 1408053

Report Number(s):: SAND--2018-10004J; 667804

Journal Information:: Journal of the American Ceramic Society, Journal Name: Journal of the American Ceramic Society Journal Issue: 4 Vol. 101; ISSN 0002-7820

Publisher:: American Ceramic SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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