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Crack propagation in silica from reactive classical molecular dynamics simulations
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 ( 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.
- Authors:
-
[1];
[2];
[1]
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Lab. (SNL-CA), 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:
- Journal Article: 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. https://doi.org/10.1111/jace.15292
Rimsza, Jessica M., Jones, Reese E., and Criscenti, Louise J. 2017.
"Crack propagation in silica from reactive classical molecular dynamics simulations". United States. https://doi.org/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 = {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.},
doi = {10.1111/jace.15292},
url = {https://www.osti.gov/biblio/1473956},
journal = {Journal of the American Ceramic Society},
issn = {0002-7820},
number = 4,
volume = 101,
place = {United States},
year = {Sat Oct 21 00:00:00 EDT 2017},
month = {Sat Oct 21 00:00:00 EDT 2017}
}
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Works referencing / citing this record:
An atomic-scale evaluation of the fracture toughness of silica glass
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