skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: An atomic-scale evaluation of the fracture toughness of silica glass

Abstract

Using an atomistic technique consistent with continuum balance laws and drawing on classical fracture mechanics theory, we estimate the resistance to fracture propagation of amorphous silica. Here, we discuss correspondence and deviations from classical linear elastic fracture mechanics theory including size dependence, rigid/floppy modes of deformation, and the effects of surface energy and stress.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]
  1. Sandia National Lab. (SNL-CA), Livermore, CA (United States). Mechanics of Materials Dept.
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Geochemistry Dept.
Publication Date:
Research Org.:
Sandia National Lab. (SNL-CA), Livermore, CA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1474057
Report Number(s):
SAND-2018-10171J
Journal ID: ISSN 0953-8984; 667928
Grant/Contract Number:  
AC04-94AL85000; NA0003525
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 30; Journal Issue: 24; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Jones, Reese E., Rimsza, Jessica M., and Criscenti, Louise J. An atomic-scale evaluation of the fracture toughness of silica glass. United States: N. p., 2018. Web. doi:10.1088/1361-648X/aac28b.
Jones, Reese E., Rimsza, Jessica M., & Criscenti, Louise J. An atomic-scale evaluation of the fracture toughness of silica glass. United States. doi:https://doi.org/10.1088/1361-648X/aac28b
Jones, Reese E., Rimsza, Jessica M., and Criscenti, Louise J. Tue . "An atomic-scale evaluation of the fracture toughness of silica glass". United States. doi:https://doi.org/10.1088/1361-648X/aac28b. https://www.osti.gov/servlets/purl/1474057.
@article{osti_1474057,
title = {An atomic-scale evaluation of the fracture toughness of silica glass},
author = {Jones, Reese E. and Rimsza, Jessica M. and Criscenti, Louise J.},
abstractNote = {Using an atomistic technique consistent with continuum balance laws and drawing on classical fracture mechanics theory, we estimate the resistance to fracture propagation of amorphous silica. Here, we discuss correspondence and deviations from classical linear elastic fracture mechanics theory including size dependence, rigid/floppy modes of deformation, and the effects of surface energy and stress.},
doi = {10.1088/1361-648X/aac28b},
journal = {Journal of Physics. Condensed Matter},
number = 24,
volume = 30,
place = {United States},
year = {2018},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Figures / Tables:

Figure 1 Figure 1: Glass with slit crack in mode Ⅰ (tensile) loading. Atomic configuration of a slit crack is shown in the deformed/current configuration and the background grid (black) to obtain coarse-grained fields is in the reference configuration. The annulus of boundary atoms that are constrained to move according to amore » linear elastic solution are colored black, the remainder are colored by their potential energy. An example of a contour surface used to evaluate the J-integral is shown in light gray.« less

Save / Share:

Works referenced in this record:

Empirical interatomic potential for silicon with improved elastic properties
journal, November 1988


Pseudomomentum and material forces in nonlinear elasticity: variational formulations and application to brittle fracture
journal, March 1992


Surface Structure and Stability of Partially Hydroxylated Silica Surfaces
journal, April 2017


Force fields for silicas and aluminophosphates based on ab initio calculations
journal, April 1990


Molecular dynamics study of fracture toughness and trans-intergranular transition in bi-crystalline graphene
journal, March 2017


Surface microroughness of optical glasses under deterministic microgrinding
journal, January 1996

  • Lambropoulos, John C.; Fang, Tong; Funkenbusch, Paul D.
  • Applied Optics, Vol. 35, Issue 22
  • DOI: 10.1364/ao.35.004448

Configurational forces and the basic laws for crack propagation
journal, June 1996

  • Gurtin, Morton E.; Podio-Guidugli, Paolo
  • Journal of the Mechanics and Physics of Solids, Vol. 44, Issue 6
  • DOI: 10.1016/0022-5096(96)00014-2

Continuous deformations in random networks
journal, September 1983


A material frame approach for evaluating continuum variables in atomistic simulations
journal, March 2010

  • Zimmerman, Jonathan A.; Jones, Reese E.; Templeton, Jeremy A.
  • Journal of Computational Physics, Vol. 229, Issue 6
  • DOI: 10.1016/j.jcp.2009.11.039

Temperature in non-equilibrium states: a review of open problems and current proposals
journal, October 2003


Silica molecular dynamic force fields—A practical assessment
journal, March 2011


General formulation of pressure and stress tensor for arbitrary many-body interaction potentials under periodic boundary conditions
journal, October 2009

  • Thompson, Aidan P.; Plimpton, Steven J.; Mattson, William
  • The Journal of Chemical Physics, Vol. 131, Issue 15
  • DOI: 10.1063/1.3245303

Toughness of carbon nanotubes conforms to classic fracture mechanics
journal, February 2016

  • Yang, Lin; Greenfeld, Israel; Wagner, H. Daniel
  • Science Advances, Vol. 2, Issue 2
  • DOI: 10.1126/sciadv.1500969

New empirical approach for the structure and energy of covalent systems
journal, April 1988


An atomistic-based interphase zone model for crystalline solids
journal, July 2012

  • Li, Shaofan; Zeng, Xiaowei; Ren, Bo
  • Computer Methods in Applied Mechanics and Engineering, Vol. 229-232
  • DOI: 10.1016/j.cma.2012.03.023

Variational principles of nonlinear fracture mechanics
journal, March 1990


The Statistical Mechanical Theory of Transport Processes. IV. The Equations of Hydrodynamics
journal, June 1950

  • Irving, J. H.; Kirkwood, John G.
  • The Journal of Chemical Physics, Vol. 18, Issue 6
  • DOI: 10.1063/1.1747782

Interatomic potential for Si–O systems using Tersoff parameterization
journal, April 2007


Surface and Interface Stresses
journal, August 1994


Structural defects in amorphous solids Statistical analysis of a computer model
journal, October 1981


Molecular dynamics calculation of the J-integral fracture criterion for nano-sized crystals
journal, November 2004


Determining fracture toughness of vitreous silica glass
journal, March 1995


Is Weibull distribution the correct model for predicting probability of failure initiated by non-interacting flaws?
journal, February 2009


Fracture toughness measurement by microindentation and three-point bend methods
journal, December 1988


A multiscale cohesive zone model and simulations of fractures
journal, January 2010

  • Zeng, Xiaowei; Li, Shaofan
  • Computer Methods in Applied Mechanics and Engineering, Vol. 199, Issue 9-12
  • DOI: 10.1016/j.cma.2009.10.008

Intrinsic Nano-Ductility of Glasses: The Critical Role of Composition
journal, February 2015


Effect of stress triaxiality on void growth in dynamic fracture of metals: A molecular dynamics study
journal, April 2004


Calculation of stress in atomistic simulation
journal, June 2004

  • Zimmerman, J. A.; WebbIII, E. B.; Hoyt, J. J.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 12, Issue 4
  • DOI: 10.1088/0965-0393/12/4/s03

Reconsideration of Continuum Thermomechanical Quantities in Atomic Scale Simulations
journal, May 2008

  • Webb, Edmund B.; Zimmerman, Jonathan A.; Seel, Steven C.
  • Mathematics and Mechanics of Solids, Vol. 13, Issue 3-4
  • DOI: 10.1177/1081286507086899

On the energy release rate in quasi-static elastic crack propagation
journal, April 1979


The construction and application of an atomistic J-integral via Hardy estimates of continuum fields
journal, September 2010

  • Jones, Reese E.; Zimmerman, Jonathan A.
  • Journal of the Mechanics and Physics of Solids, Vol. 58, Issue 9
  • DOI: 10.1016/j.jmps.2010.06.001

The elastic energy-momentum tensor
journal, November 1975


The application of an atomistic J -integral to a ductile crack
journal, March 2013


Modeling of Rigidity Percolation and Incipient Plasticity in Germanium?Selenium Glasses
journal, January 2007


Fracture simulations using large-scale molecular dynamics
journal, May 1995


Ideal Brittle Fracture of Silicon Studied with Molecular Dynamics
journal, January 1998


Fracture toughness of calcium–silicate–hydrate from molecular dynamics simulations
journal, July 2015


Fracture Mechanisms in Organic-Rich Shales: Role of Kerogen
conference, June 2013

  • Brochard, Laurent; Hantal, Gyorgy; Laubie, Hadrien
  • Fifth Biot Conference on Poromechanics, Poromechanics V
  • DOI: 10.1061/9780784412992.288

Rigidity transitions in binary Ge–Se glasses and the intermediate phase
journal, November 2001


Fracture statistics of brittle materials: Weibull or normal distribution
journal, June 2002


Properties and structure of vitreous silica. I
journal, November 1970


Energy-release rates and path-independent integrals in electroelastic crack propagation
journal, May 1994


Rigid-unit phonon modes and structural phase transitions in framework silicates
journal, October 1996

  • Hammonds, Kenton D.; Dove, Martin T.; Giddy, Andrew P.
  • American Mineralogist, Vol. 81, Issue 9-10
  • DOI: 10.2138/am-1996-9-1003

Crack propagation in continuous media
journal, January 1967


Indentation toughness of ceramics: a statistical analysis
journal, January 2002


Radial distribution function and structural relaxation in amorphous solids
journal, December 1981


An atomistic study of deformation of amorphous metals
journal, February 1983


Effects of Radiation and Hydrogen on the Fracture Resistance of Borosilicate Glasses
journal, January 1995


A model metallic glass exhibits size-independent tensile ductility
journal, January 2016


Intrinsic ductility of glassy solids
journal, January 2014

  • Shi, Yunfeng; Luo, Jian; Yuan, Fenglin
  • Journal of Applied Physics, Vol. 115, Issue 4
  • DOI: 10.1063/1.4862959

Diffusons, locons and propagons: Character of atomie yibrations in amorphous Si
journal, November 1999

  • Allen, Philip B.; Feldman, Joseph L.; Fabian, Jaroslav
  • Philosophical Magazine B, Vol. 79, Issue 11-12
  • DOI: 10.1080/13642819908223054

Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb3
journal, January 2016


Constraint theory, vector percolation and glass formation
journal, February 1985


Network Rigidity and Properties of S i O 2 and G e O 2 Glasses under Pressure
journal, September 2004


Molecular Dynamics Simulation of Brittle Fracture in Silicon
journal, August 2002


Fracture Strength: Stress Concentration, Extreme Value Statistics, and the Fate of the Weibull Distribution
journal, September 2014


Fracture and strength of solids
journal, January 1949


Higher order Cauchy–Born rule based multiscale cohesive zone model and prediction of fracture toughness of silicon thin films
journal, August 2016


The Ultimate Strength of Glass Silica Nanowires
journal, February 2009

  • Brambilla, Gilberto; Payne, David N.
  • Nano Letters, Vol. 9, Issue 2
  • DOI: 10.1021/nl803581r

Crack propagation in silica from reactive classical molecular dynamics simulations
journal, November 2017

  • Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J.
  • Journal of the American Ceramic Society, Vol. 101, Issue 4
  • DOI: 10.1111/jace.15292

Fracture Surface Energy of Glass
journal, February 1969


Conservation Laws and Energy-Release Rates
journal, March 1973

  • Budiansky, B.; Rice, J. R.
  • Journal of Applied Mechanics, Vol. 40, Issue 1
  • DOI: 10.1115/1.3422926

Fracture Toughness of Silicate Glasses: Insights from Molecular Dynamics Simulations
journal, January 2015


Atomistic aspects of fracture
journal, February 2015

  • Bitzek, Erik; Kermode, James R.; Gumbsch, Peter
  • International Journal of Fracture, Vol. 191, Issue 1-2
  • DOI: 10.1007/s10704-015-9988-2

Molecular Dynamics Study on Mechanical Properties and Fracture in Amorphous Metal
journal, April 2000

  • Nakatani, Keiko; Nakatani, Akihiro; Sugiyama, Yoshihiko
  • AIAA Journal, Vol. 38, Issue 4
  • DOI: 10.2514/2.1012

Surface and interfacial free energies of quartz
journal, June 1984


Molecular-dynamics study of ductile and brittle fracture in model noncrystalline solids
journal, September 1999


Stress intensities at notch singularities
journal, July 1997


Macroscopic scattering of cracks initiated at single impurity atoms
journal, September 2013

  • Kermode, J. R.; Ben-Bashat, L.; Atrash, F.
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms3441

The Phenomena of Rupture and Flow in Solids
journal, January 1921

  • Griffith, A. A.
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 221, Issue 582-593
  • DOI: 10.1098/rsta.1921.0006

Radial distribution function and structural relaxation in amorphous solids
journal, December 1981


Rigidity transitions in binary Ge–Se glasses and the intermediate phase
journal, November 2001


Network Rigidity and Properties of S i O 2 and G e O 2 Glasses under Pressure
journal, September 2004


Molecular-dynamics study of ductile and brittle fracture in model noncrystalline solids
journal, September 1999


Temperature in non-equilibrium states: a review of open problems and current proposals
journal, October 2003


Fracture simulations using large-scale molecular dynamics
journal, May 1995


Ideal Brittle Fracture of Silicon Studied with Molecular Dynamics
journal, January 1998


Molecular Dynamics Simulation of Brittle Fracture in Silicon
journal, August 2002


Effect of stress triaxiality on void growth in dynamic fracture of metals: A molecular dynamics study
journal, April 2004


Molecular dynamics calculation of the J-integral fracture criterion for nano-sized crystals
journal, November 2004


New empirical approach for the structure and energy of covalent systems
journal, April 1988


Empirical interatomic potential for silicon with improved elastic properties
journal, November 1988


Force fields for silicas and aluminophosphates based on ab initio calculations
journal, April 1990


The elastic energy-momentum tensor
journal, November 1975


On the energy release rate in quasi-static elastic crack propagation
journal, April 1979


Variational principles of nonlinear fracture mechanics
journal, March 1990


Pseudomomentum and material forces in nonlinear elasticity: variational formulations and application to brittle fracture
journal, March 1992


The thermodynamics of elastic materials with heat conduction and viscosity
journal, December 1963

  • Coleman, Bernard D.; Noll, Walter
  • Archive for Rational Mechanics and Analysis, Vol. 13, Issue 1
  • DOI: 10.1007/BF01262690

A Path Independent Integral and the Approximate Analysis of Strain Concentration by Notches and Cracks
journal, June 1968


Calculation of stress in atomistic simulation
journal, June 2004

  • Zimmerman, J. A.; WebbIII, E. B.; Hoyt, J. J.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 12, Issue 4
  • DOI: 10.1088/0965-0393/12/4/S03

Determining fracture toughness of vitreous silica glass
journal, March 1995


Surface microroughness of optical glasses under deterministic microgrinding
journal, January 1996

  • Lambropoulos, John C.; Fang, Tong; Funkenbusch, Paul D.
  • Applied Optics, Vol. 35, Issue 22
  • DOI: 10.1364/AO.35.004448

Indentation toughness of ceramics: a statistical analysis
journal, January 2002


Stress intensities at notch singularities
journal, July 1997


Surface and interfacial free energies of quartz
journal, June 1984


Fracture statistics of brittle materials: Weibull or normal distribution
journal, June 2002


Fracture Strength: Stress Concentration, Extreme Value Statistics, and the Fate of the Weibull Distribution
journal, September 2014