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

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 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.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Laboratories, Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1473956
Alternate Identifier(s):
OSTI ID: 1408053
Report Number(s):
SAND-2018-10004J
Journal ID: ISSN 0002-7820; 667804
Grant/Contract Number:  
AC04-94AL85000; DE‐NA0003525
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the American Ceramic Society
Additional Journal Information:
Journal Volume: 101; Journal Issue: 4; Journal ID: ISSN 0002-7820
Publisher:
American Ceramic Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; atomistic modeling; bulk amorphous materials; fracture toughness; generalized J-integral

Citation Formats

Rimsza, Jessica M., Jones, Reese E., and Criscenti, Louise J. Crack propagation in silica from reactive classical molecular dynamics simulations. United States: N. p., 2017. Web. doi:10.1111/jace.15292.
Rimsza, Jessica M., Jones, Reese E., & Criscenti, Louise J. Crack propagation in silica from reactive classical molecular dynamics simulations. United States. doi:10.1111/jace.15292.
Rimsza, Jessica M., Jones, Reese E., and Criscenti, Louise J. Sat . "Crack propagation in silica from reactive classical molecular dynamics simulations". United States. doi:10.1111/jace.15292. https://www.osti.gov/servlets/purl/1473956.
@article{osti_1473956,
title = {Crack propagation in silica from reactive classical molecular dynamics simulations},
author = {Rimsza, Jessica M. and Jones, Reese E. and Criscenti, Louise J.},
abstractNote = {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. 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.},
doi = {10.1111/jace.15292},
journal = {Journal of the American Ceramic Society},
number = 4,
volume = 101,
place = {United States},
year = {2017},
month = {10}
}

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Cited by: 5 works
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    Works referencing / citing this record:

    A Review on Brittle Fracture Nanomechanics by All-Atom Simulations
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    The Role of Chemistry in Fracture Pattern Development and Opportunities to Advance Interpretations of Geological Materials
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