Chemical effects on subcritical fracture in silica from molecular dynamics simulations
Abstract
Fracture toughness of silicates is reduced in aqueous environments due to water-silica interactions at the crack tip. In this paper, to investigate this effect, classical molecular dynamics (MD) simulations using the bond-order based reactive force field (ReaxFF) were used to simulate silica fracture. The chemical and mechanical aspects were separated by simulating fracture in: (a) vacuum with dynamic loading, (b) an aqueous environment with dynamic loading, and (c) an aqueous environment with static subcritical mechanical loading to track silica dissolution. The addition of water to silica fracture reduced the silica fracture toughness by ~25%, a trend consistent with experimentally reported results. Analysis of Si-O bonds in the process zone and calculations of dissipation energy associated with fracture indicated that water relaxes the entire process zone, and not just the surface. Additionally, the crack tip sharpens during fracture in water and an increased number of microscopic propagation events occur. This results in earlier fracture in systems with increasing mechanical loading in aqueous conditions, despite the lack of significant silica dissolution. Finally and therefore, the threshold for Si-O bond breakage has been lowered in the presence of water and the reduction in fracture toughness is due to structural and energetic changes inmore »
- Authors:
-
[1];
[1]
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Geochemistry Dept.
- Sandia National Lab. (SNL-CA), Livermore, CA (United States). Mechanics of Materials Dept.
- 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); SNL Laboratory Directed Research and Development (LDRD) Program
- OSTI Identifier:
- 1474087
- Alternate Identifier(s):
- OSTI ID: 1480904
- Report Number(s):
- SAND-2018-10275J
Journal ID: ISSN 2169-9313; 668010
- Grant/Contract Number:
- NA0003525
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Geophysical Research. Solid Earth
- Additional Journal Information:
- Journal Volume: 123; Journal Issue: 11; Journal ID: ISSN 2169-9313
- Publisher:
- American Geophysical Union
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 58 GEOSCIENCES; fracture; modeling; mineral; subcritical stress; water; atomistic
Citation Formats
Rimsza, Jessica M., Jones, Reese E., and Criscenti, Louise J. Chemical effects on subcritical fracture in silica from molecular dynamics simulations. United States: N. p., 2018.
Web. doi:10.1029/2018JB016120.
Rimsza, Jessica M., Jones, Reese E., & Criscenti, Louise J. Chemical effects on subcritical fracture in silica from molecular dynamics simulations. United States. https://doi.org/10.1029/2018JB016120
Rimsza, Jessica M., Jones, Reese E., and Criscenti, Louise J. Mon .
"Chemical effects on subcritical fracture in silica from molecular dynamics simulations". United States. https://doi.org/10.1029/2018JB016120. https://www.osti.gov/servlets/purl/1474087.
@article{osti_1474087,
title = {Chemical effects on subcritical fracture in silica from molecular dynamics simulations},
author = {Rimsza, Jessica M. and Jones, Reese E. and Criscenti, Louise J.},
abstractNote = {Fracture toughness of silicates is reduced in aqueous environments due to water-silica interactions at the crack tip. In this paper, to investigate this effect, classical molecular dynamics (MD) simulations using the bond-order based reactive force field (ReaxFF) were used to simulate silica fracture. The chemical and mechanical aspects were separated by simulating fracture in: (a) vacuum with dynamic loading, (b) an aqueous environment with dynamic loading, and (c) an aqueous environment with static subcritical mechanical loading to track silica dissolution. The addition of water to silica fracture reduced the silica fracture toughness by ~25%, a trend consistent with experimentally reported results. Analysis of Si-O bonds in the process zone and calculations of dissipation energy associated with fracture indicated that water relaxes the entire process zone, and not just the surface. Additionally, the crack tip sharpens during fracture in water and an increased number of microscopic propagation events occur. This results in earlier fracture in systems with increasing mechanical loading in aqueous conditions, despite the lack of significant silica dissolution. Finally and therefore, the threshold for Si-O bond breakage has been lowered in the presence of water and the reduction in fracture toughness is due to structural and energetic changes in the silica, rather than specific dissolution events.},
doi = {10.1029/2018JB016120},
journal = {Journal of Geophysical Research. Solid Earth},
number = 11,
volume = 123,
place = {United States},
year = {Mon Sep 24 00:00:00 EDT 2018},
month = {Mon Sep 24 00:00:00 EDT 2018}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 17 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Water Entry into Silica Glass During Slow Crack Growth
journal, October 1991
- Tomozawa, Minoru; Han, Won-Taek; Lanford, William A.
- Journal of the American Ceramic Society, Vol. 74, Issue 10
Subcritical crack propagation in rocks: theory, experimental results and applications
journal, January 1982
- Atkinson, Barry Kean
- Journal of Structural Geology, Vol. 4, Issue 1
Surface Structure and Stability of Partially Hydroxylated Silica Surfaces
journal, April 2017
- Rimsza, J. M.; Jones, R. E.; Criscenti, L. J.
- Langmuir, Vol. 33, Issue 15
The Use of Atomic Force Microscopy to Study Crack Tips in Glass
journal, December 2010
- Wiederhorn, Sheldon M.; Guin, Jean-Pierre; Fett, Theo
- Metallurgical and Materials Transactions A, Vol. 42, Issue 2
First-Principles Study of Hydrolysis Reaction Barriers in a Sodium Borosilicate Glass
journal, November 2013
- Zapol, Peter; He, Haiying; Kwon, Kideok D.
- International Journal of Applied Glass Science, Vol. 4, Issue 4
Nanoscale and effective mechanical behavior and fracture of silica nanocomposites
journal, December 2008
- Chen, Qi; Chasiotis, Ioannis; Chen, Chenggang
- Composites Science and Technology, Vol. 68, Issue 15-16
A unified study of crack propagation in amorphous silica: Using experiments and simulations
journal, May 2007
- Rountree, C. L.; Prades, S.; Bonamy, D.
- Journal of Alloys and Compounds, Vol. 434-435
Effects of water and other dielectrics on crack growth
journal, December 1982
- Wiederhorn, S. M.; Freiman, S. W.; Fuller, E. R.
- Journal of Materials Science, Vol. 17, Issue 12
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
Fracture mechanics parameters of some rock-forming minerals determined using an indentation technique
journal, December 1980
- Atkinson, B. K.; Avdis, V.
- International Journal of Rock Mechanics and Mining Sciences & Geomechanics Abstracts, Vol. 17, Issue 6
Glass Science in the United States: Current Status and Future Directions
journal, January 2014
- Mauro, John C.; Philip, Charles S.; Vaughn, Daniel J.
- International Journal of Applied Glass Science, Vol. 5, Issue 1
The fracture of particulate-filled epoxide resins: Part 1
journal, January 1983
- Moloney, A. C.; Kausch, H. H.; Stieger, H. R.
- Journal of Materials Science, Vol. 18, Issue 1
Evidence of Deep Water Penetration in Silica during Stress Corrosion Fracture
journal, April 2011
- Lechenault, F.; Rountree, C. L.; Cousin, F.
- Physical Review Letters, Vol. 106, Issue 16
The effect of water penetration on crack growth in silica glass
journal, March 2013
- Wiederhorn, Sheldon M.; Fett, Theo; Rizzi, Gabriele
- Engineering Fracture Mechanics, Vol. 100
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
Water diffusion and surface structural relaxation of silica glasses
journal, August 2001
- Tomozawa, Minoru; Kim, Dong-Lae; Agarwal, Anand
- Journal of Non-Crystalline Solids, Vol. 288, Issue 1-3
A fracture mechanics study of subcritical tensile cracking of quartz in wet environments
journal, January 1979
- Atkinson, Barry Kean
- Pure and Applied Geophysics PAGEOPH, Vol. 117, Issue 5
Time-dependent cracking and brittle creep in crustal rocks: A review
journal, July 2013
- Brantut, N.; Heap, M. J.; Meredith, P. G.
- Journal of Structural Geology, Vol. 52
Glass Breaks like Metal, but at the Nanometer Scale
journal, February 2003
- Célarié, F.; Prades, S.; Bonamy, D.
- Physical Review Letters, Vol. 90, Issue 7
Role of the pore fluid in crack propagation in glass
journal, February 2015
- Mallet, Céline; Fortin, Jérôme; Guéguen, Yves
- Mechanics of Time-Dependent Materials, Vol. 19, Issue 2
Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model
journal, May 2008
- Tielens, Frederik; Gervais, Christel; Lambert, Jean François
- Chemistry of Materials, Vol. 20, Issue 10
Fracture of Silicate Glasses: Ductile or Brittle?
journal, May 2004
- Guin, Jean-Pierre; Wiederhorn, Sheldon
- Physical Review Letters, Vol. 92, Issue 21
Nano-ductile crack propagation in glasses under stress corrosion: spatiotemporal evolution of damage in the vicinity of the crack tip
journal, January 2005
- Prades, S.; Bonamy, D.; Dalmas, D.
- International Journal of Solids and Structures, Vol. 42, Issue 2
Grand Challenges in Glass Science
journal, October 2014
- Mauro, John C.
- Frontiers in Materials, Vol. 1
Effect of Water on the Inert Strength of Silica Glass: Role of Water Penetration
journal, November 2012
- Fett, Theo; Rizzi, Gabriele; Hoffmann, Michael J.
- Journal of the American Ceramic Society, Vol. 95, Issue 12
Anomalous temperature dependence of sub-critical crack growth in silica glass
journal, February 2003
- Suratwala, T. I.; Steele, R. A.
- Journal of Non-Crystalline Solids, Vol. 316, Issue 1
Atomistic Aspects of Crack Propagation in Brittle Materials: Multimillion Atom Molecular Dynamics Simulations
journal, August 2002
- Rountree, Cindy L.; Kalia, Rajiv K.; Lidorikis, Elefterios
- Annual Review of Materials Research, Vol. 32, Issue 1
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
Direct Observation of Crack Tip Geometry of SiO2 Glass by High-Resolution Electron Microscopy
journal, March 1984
- Bando, Yoshio; Ito, Setsuro; Tomozawa, Minoru
- Journal of the American Ceramic Society, Vol. 67, Issue 3
Subcritical crack growth, surface energy, fracture toughness, stick-slip and embrittlement
journal, September 1985
- Maugis, D.
- Journal of Materials Science, Vol. 20, Issue 9
Ab initio Molecular Dynamics Simulations of the Hydroxylation of Nanoporous Silica
journal, August 2015
- Rimsza, J. M.; Du, Jincheng
- Journal of the American Ceramic Society, Vol. 98, Issue 12
Fracture criterion for conductive cracks in soda-lime glass under combined mechanical and electrical loading
journal, March 2010
- Yan, Dong-Jun; Huang, Hai-You; Cheung, Chi-Wai
- International Journal of Fracture, Vol. 164, Issue 2
Fracture toughness of calcium–silicate–hydrate from molecular dynamics simulations
journal, July 2015
- Bauchy, M.; Laubie, H.; Abdolhosseini Qomi, M. J.
- Journal of Non-Crystalline Solids, Vol. 419
ReaxFF Molecular Dynamics Simulations of Hydroxylation Kinetics for Amorphous and Nano-Silica Structure, and Its Relations with Atomic Strain Energy
journal, December 2015
- Yeon, Jejoon; van Duin, Adri C. T.
- The Journal of Physical Chemistry C, Vol. 120, Issue 1
Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surfaces
journal, September 2005
- Du, Jincheng; Cormack, Alastair N.
- Journal of the American Ceramic Society, Vol. 88, Issue 9
Surface and bulk structural relaxation kinetics of silica glass
journal, February 1997
- Agarwal, Anand; Tomozawa, Minoru
- Journal of Non-Crystalline Solids, Vol. 209, Issue 3
Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio based Molecular Dynamics Simulations
journal, October 2016
- Rimsza, J. M.; Yeon, Jejoon; van Duin, A. C. T.
- The Journal of Physical Chemistry C, Vol. 120, Issue 43
Material flux and porosity changes during sediment diagenesis
journal, March 1992
- Gluyas, Jon; Coleman, Max
- Nature, Vol. 356, Issue 6364
The structure of vitreous silica
journal, October 1969
- Mozzi, R. L.; Warren, B. E.
- Journal of Applied Crystallography, Vol. 2, Issue 4
Nanoscale damage during fracture in silica glass
journal, July 2006
- Bonamy, D.; Prades, S.; Rountree, C. L.
- International Journal of Fracture, Vol. 140, Issue 1-4
A quantum mechanical study of the reactivity of (SiO)2-defective silica surfaces
journal, May 2008
- Rimola, Albert; Ugliengo, Piero
- The Journal of Chemical Physics, Vol. 128, Issue 20
Surface structures of sodium borosilicate glasses from molecular dynamics simulations
journal, March 2017
- Ren, Mengguo; Deng, Lu; Du, Jincheng
- Journal of the American Ceramic Society, Vol. 100, Issue 6
ReaxFF SiO Reactive Force Field for Silicon and Silicon Oxide Systems
journal, May 2003
- van Duin, Adri C. T.; Strachan, Alejandro; Stewman, Shannon
- The Journal of Physical Chemistry A, Vol. 107, Issue 19
Controls on silicate dissolution rates in neutral and basic pH solutions at 25°C
journal, November 1989
- Brady, Patrick V.; Walther, John V.
- Geochimica et Cosmochimica Acta, Vol. 53, Issue 11
High strain rate effects on the structure of a simulated silica glass
journal, October 1985
- Ochoa, Romulo; Simmons, Joseph H.
- Journal of Non-Crystalline Solids, Vol. 75, Issue 1-3
Stress-enhanced ion diffusion at the vicinity of a crack tip as evidenced by atomic force microscopy in silicate glasses
journal, January 2007
- Célarié, F.; Ciccotti, M.; Marlière, C.
- Journal of Non-Crystalline Solids, Vol. 353, Issue 1
Failure mode and weakening effect of water on sandstone
journal, July 2000
- Baud, Patrick; Zhu, Wenlu; Wong, Teng-fong
- Journal of Geophysical Research: Solid Earth, Vol. 105, Issue B7
Geochemical controls on the kinetics of quartz fracture at subcritical tensile stresses
journal, November 1995
- Dove, Patricia M.
- Journal of Geophysical Research: Solid Earth, Vol. 100, Issue B11
Molecular dynamics simulations of the structure and mechanical properties of silica glass using ReaxFF
journal, July 2016
- Chowdhury, Sanjib C.; Haque, Bazle Z.; Gillespie, John W.
- Journal of Materials Science, Vol. 51, Issue 22
Subcritical crack growth in geological materials
journal, June 1984
- Atkinson, Barry Kean
- Journal of Geophysical Research: Solid Earth, Vol. 89, Issue B6
Molecular dynamics studies of brittle fracture in vitreous silica: Review and recent progress
journal, June 2005
- Muralidharan, Krishna; Simmons, J. H.; Deymier, P. A.
- Journal of Non-Crystalline Solids, Vol. 351, Issue 18
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009
- Stukowski, Alexander
- Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1
A reactive molecular dynamics simulation of the silica-water interface
journal, May 2010
- Fogarty, Joseph C.; Aktulga, Hasan Metin; Grama, Ananth Y.
- The Journal of Chemical Physics, Vol. 132, Issue 17
A molecular interpretation of stress corrosion in silica
journal, February 1982
- Michalske, Terry A.; Freiman, Stephen W.
- Nature, Vol. 295, Issue 5849
Dissociative Water Potential for Molecular Dynamics Simulations
journal, August 2007
- Mahadevan, T. S.; Garofalini, S. H.
- The Journal of Physical Chemistry B, Vol. 111, Issue 30
Revisiting silica with ReaxFF: Towards improved predictions of glass structure and properties via reactive molecular dynamics
journal, July 2016
- Yu, Yingtian; Wang, Bu; Wang, Mengyi
- Journal of Non-Crystalline Solids, Vol. 443
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
Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques
journal, April 2012
- Aktulga, H. M.; Fogarty, J. C.; Pandit, S. A.
- Parallel Computing, Vol. 38, Issue 4-5
Fracture Surface Energy of Glass
journal, February 1969
- Wiederhorn, S. M.
- Journal of the American Ceramic Society, Vol. 52, Issue 2
Crack-Tip Structure in Soda-Lime-Silicate Glass
journal, March 2005
- Guin, Jean-Pierre; Wiederhorn, Sheldon M.; Fett, Theo
- Journal of the American Ceramic Society, Vol. 88, Issue 3
Water Penetration—Its Effect on the Strength and Toughness of Silica Glass
journal, September 2012
- Wiederhorn, Sheldon M.; Fett, Theo; Rizzi, Gabriele
- Metallurgical and Materials Transactions A, Vol. 44, Issue 3
Dissociative Chemisorption of Water onto Silica Surfaces and Formation of Hydronium Ions
journal, February 2008
- Mahadevan, T. S.; Garofalini, S. H.
- The Journal of Physical Chemistry C, Vol. 112, Issue 5
Indentation fracture: principles and applications
journal, June 1975
- Lawn, Brian; Wilshaw, Rodney
- Journal of Materials Science, Vol. 10, Issue 6
A Molecular Mechanism for Stress Corrosion in Vitreous Silica
journal, April 1983
- Michalske, Terry A.; Freiman, Stephen W.
- Journal of the American Ceramic Society, Vol. 66, Issue 4
Model of effect of environmental attack on flaw growth kinetics of glass
journal, April 2007
- Hillig, William Bruno
- International Journal of Fracture, Vol. 143, Issue 3
Ostwald processes and mineral paragenesis in sediments
journal, June 1988
- Morse, J. W.; Casey, W. H.
- American Journal of Science, Vol. 288, Issue 6
Molecular dynamics studies of brittle failure in silica: bond fracture
journal, September 1991
- Simmons, Joseph H.; Swiler, Thomas P.; Ochoa, Romulo
- Journal of Non-Crystalline Solids, Vol. 134, Issue 1-2
Low-temperature opal-CT precipitation in Antarctic deep-sea sediments: evidence from oxygen isotopes
journal, December 1991
- Botz, Reiner; Bohrmann, Gerhard
- Earth and Planetary Science Letters, Vol. 107, Issue 3-4
How to build a better pair potential for water
journal, April 2001
- Guillot, Bertrand; Guissani, Yves
- The Journal of Chemical Physics, Vol. 114, Issue 15
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
The effect of fluid composition, salinity, and acidity on subcritical crack growth in calcite crystals: SUBCRITICAL CRACK IN CALCITE
journal, March 2016
- Bergsaker, Anne Schad; Røyne, Anja; Ougier-Simonin, Audrey
- Journal of Geophysical Research: Solid Earth, Vol. 121, Issue 3
Dissociative Chemisorption of Water onto Silica Surfaces and Formation of Hydronium Ions
journal, May 2009
- Mahadevan, Thiruvilla; Garofalini, Stephen
- The Journal of Physical Chemistry C, Vol. 113, Issue 25
Intrinsic toughening and stable crack propagation in hexagonal boron nitride
journal, June 2021
- Yang, Yingchao; Song, Zhigong; Lu, Guangyuan
- Nature, Vol. 594, Issue 7861
The fracture of particulate-filled epoxide resins
journal, April 1984
- Moloney, A. C.; Kausch, H. H.; Stieger, H. R.
- Journal of Materials Science, Vol. 19, Issue 4
Glass breaks like metals, but at the nanometer scale
text, January 2002
- Celarie, F.; Prades, S.; Bonamy, D.
- arXiv
Nanoscale damage during fracture in silica glass
text, January 2006
- Bonamy, Daniel; Prades, Silke; Rountree, Cindy
- arXiv
Works referencing / citing this record:
Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study
journal, December 2019
- Vo, Truong; Reeder, Brett; Damone, Angelo
- Nanomaterials, Vol. 10, Issue 1
The Role of Chemistry in Fracture Pattern Development and Opportunities to Advance Interpretations of Geological Materials
text, January 2019
- Laubach, S. E.; Lander, R. H.; Criscenti, L. J.
- RWTH Aachen University