Crack propagation in silica from reactive classical molecular dynamics simulations

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

doi:10.1111/jace.15292

Title: 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)

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 ( K _IC ), 0.76 ± 0.16 MP a√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 K _IC values obtained from up‐scaled atomic‐level energies and stresses through the J ‐integral. The application of the Reax FF 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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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)

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

Grant/Contract Number:: AC04-94AL85000; DE‐NA0003525

OSTI ID:: 1473956

Alternate ID(s):: OSTI ID: 1408053

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

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

Publisher:: American Ceramic SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 33 works

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Title: Crack propagation in silica from reactive classical molecular dynamics simulations

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