Fracture mechanisms of sodium silicate glasses

Rimsza, Jessica M.; Jones, Reese E.

doi:10.1111/ijag.16594

Title: Fracture mechanisms of sodium silicate glasses

Journal Article · Sun Jun 12 00:00:00 EDT 2022 · International Journal of Applied Glass Science

DOI:https://doi.org/10.1111/ijag.16594· OSTI ID:1877136

^[1]; Jones, Reese E. ^[2]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Reactive classical molecular dynamics simulations of sodium silicate glasses, xNa₂O–(100 – x)SiO₂ (x = 10–30), under quasi-static loading, were performed for the analysis of molecular scale fracture mechanisms. Mechanical properties of the sodium silicate glasses were consistent with experimentally reported values, and the amount of crack propagation varied with reported fracture toughness values. The most crack propagation occurred in NS20 systems (20-mol% Na₂O) compared with the other simulated compositions. Dissipation via two mechanisms, the first through sodium migration as a lower activation energy process and the second through structural rearrangement as a higher activation energy process, was calculated and accounted for the energy that was not stored elastically or associated with the formation of new fracture surfaces. Here, a correlation between crack propagation and energy dissipation was identified, with systems with higher crack propagation exhibiting less energy dissipation. Sodium silicate glass compositions with lower energy dissipation also exhibited the most sodium movement and structural rearrangement within 10 Å of the crack tip during loading. Therefore, high sodium mobility near the crack tip may enable energy dissipation without requiring formation of structural defects. Therefore, the varying mobilities of the network modifiers near crack tips influence the brittleness and the crack growth rate of modified amorphous oxide systems.

View Accepted Manuscript (DOE)

Cite

Export

Save

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:: NA0003525

OSTI ID:: 1877136

Report Number(s):: SAND2022-8630J; 707616

Journal Information:: International Journal of Applied Glass Science, Vol. 14, Issue 1; ISSN 2041-1286

Publisher:: American Ceramic SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (58)

Primary and secondary phase separation of sodium silicate glasses Porai-Koshits, E. A.; Averjanov, V. I. Journal of Non-Crystalline Solids, Vol. 1, Issue 1 https://doi.org/10.1016/0022-3093(68)90004-5	journal	December 1968
Cooling rate effects in sodium silicate glasses: Bridging the gap between molecular dynamics simulations and experiments Li, Xin; Song, Weiying; Yang, Kai The Journal of Chemical Physics, Vol. 147, Issue 7 https://doi.org/10.1063/1.4998611	journal	August 2017
Surface Structure and Stability of Partially Hydroxylated Silica Surfaces Rimsza, J. M.; Jones, R. E.; Criscenti, L. J. Langmuir, Vol. 33, Issue 15 https://doi.org/10.1021/acs.langmuir.7b00041	journal	April 2017
Nanoductility in silicate glasses is driven by topological heterogeneity Wang, Bu; Yu, Yingtian; Wang, Mengyi Physical Review B, Vol. 93, Issue 6 https://doi.org/10.1103/PhysRevB.93.064202	journal	February 2016
Local structures of MD-modeled vitreous silica and sodium silicate glasses Yuan, Xianglong; Cormack, A. N. Journal of Non-Crystalline Solids, Vol. 283, Issue 1-3 https://doi.org/10.1016/S0022-3093(01)00363-5	journal	May 2001
Molecular dynamics simulations of atomic-level brittle fracture mechanisms in amorphous silica Muralidharan, Krishna; Oh, Ki-Dong; Deymier, P. A. Journal of Materials Science, Vol. 42, Issue 12 https://doi.org/10.1007/s10853-007-1638-2	journal	March 2007
A unified study of crack propagation in amorphous silica: Using experiments and simulations Rountree, C. L.; Prades, S.; Bonamy, D. Journal of Alloys and Compounds, Vol. 434-435 https://doi.org/10.1016/j.jallcom.2006.08.336	journal	May 2007
Chemical Effects on Subcritical Fracture in Silica From Molecular Dynamics Simulations Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J. Journal of Geophysical Research: Solid Earth, Vol. 123, Issue 11 https://doi.org/10.1029/2018JB016120	journal	November 2018
Inert failure strain studies of sodium silicate glass fibers Lower, Nathan P.; Brow, Richard K.; Kurkjian, Charles R. Journal of Non-Crystalline Solids, Vol. 349 https://doi.org/10.1016/j.jnoncrysol.2004.08.179	journal	December 2004
Mechanisms of Silica Fracture in Aqueous Electrolyte Solutions Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J. Frontiers in Materials, Vol. 6 https://doi.org/10.3389/fmats.2019.00079	journal	April 2019
Raman spectroscopic investigation of the structure of silicate glasses. III. Raman intensities and structural units in sodium silicate glasses Furukawa, Toshiharu; Fox, Karen E.; White, William B. The Journal of Chemical Physics, Vol. 75, Issue 7 https://doi.org/10.1063/1.442472	journal	October 1981
Order and disorder in sodium silicate glasses and melts at 10 GPa: ORDER AND DISORDER IN SODIUM SILICATE GLASSES Lee, Sung Keun; Fei, Yingwei; Cody, George D. Geophysical Research Letters, Vol. 30, Issue 16 https://doi.org/10.1029/2003GL017735	journal	August 2003
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation Chenoweth, Kimberly; van Duin, Adri C. T.; Goddard, William A. The Journal of Physical Chemistry A, Vol. 112, Issue 5 https://doi.org/10.1021/jp709896w	journal	February 2008
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Glass Breaks like Metal, but at the Nanometer Scale Célarié, F.; Prades, S.; Bonamy, D. Physical Review Letters, Vol. 90, Issue 7 https://doi.org/10.1103/PhysRevLett.90.075504	journal	February 2003
Bulk, surface structures and properties of sodium borosilicate and boroaluminosilicate nuclear waste glasses from molecular dynamics simulations Ren, Mengguo; Deng, Lu; Du, Jincheng Journal of Non-Crystalline Solids, Vol. 476 https://doi.org/10.1016/j.jnoncrysol.2017.09.030	journal	November 2017
Microstructural evaluation of simulated sodium silicate glasses Melman, H.; Garofalini, S. H. Journal of Non-Crystalline Solids, Vol. 134, Issue 1-2 https://doi.org/10.1016/0022-3093(91)90017-Z	journal	September 1991
Raman spectra of vitreous silica, germania and sodium silicate glasses Hass, Marvin Journal of Physics and Chemistry of Solids, Vol. 31, Issue 3 https://doi.org/10.1016/0022-3697(70)90081-8	journal	March 1970
Sodium effect on static mechanical behavior of MD-modeled sodium silicate glasses Molnár, Gergely; Ganster, Patrick; Török, János Journal of Non-Crystalline Solids, Vol. 440 https://doi.org/10.1016/j.jnoncrysol.2016.02.024	journal	May 2016
A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses Pedone, Alfonso; Malavasi, Gianluca; Menziani, M. Cristina The Journal of Physical Chemistry B, Vol. 110, Issue 24 https://doi.org/10.1021/jp0611018	journal	June 2006
Electronic structures and physical properties of Na ₂ O doped silicate glass Baral, Khagendra; Ching, Wai-Yim Journal of Applied Physics, Vol. 121, Issue 24 https://doi.org/10.1063/1.4987033	journal	June 2017
Low dielectric constant materials for microelectronics Maex, K.; Baklanov, M. R.; Shamiryan, D. Journal of Applied Physics, Vol. 93, Issue 11 https://doi.org/10.1063/1.1567460	journal	June 2003
Atomistic Aspects of Crack Propagation in Brittle Materials: Multimillion Atom Molecular Dynamics Simulations Rountree, Cindy L.; Kalia, Rajiv K.; Lidorikis, Elefterios Annual Review of Materials Research, Vol. 32, Issue 1 https://doi.org/10.1146/annurev.matsci.32.111201.142017	journal	August 2002
Interaction and coalescence of nanovoids and dynamic fracture in silica glass: multimillion-to-billion atom molecular dynamics simulations Nomura, Ken-ichi; Chen, Yi-Chun; Weiqiang, Wang Journal of Physics D: Applied Physics, Vol. 42, Issue 21 https://doi.org/10.1088/0022-3727/42/21/214011	journal	October 2009
Study of dynamics and structure in sodium silicate glasses. Molecular dynamics simulation. San, L. T.; Yen, N. V.; Thao, N. T. Journal of Non-Crystalline Solids, Vol. 581 https://doi.org/10.1016/j.jnoncrysol.2022.121398	journal	April 2022
The application of an atomistic J -integral to a ductile crack Zimmerman, Jonathan A.; Jones, Reese E. Journal of Physics: Condensed Matter, Vol. 25, Issue 15 https://doi.org/10.1088/0953-8984/25/15/155402	journal	March 2013
The influence of the network topology on the deformation and fracture behaviour of silica glass: A molecular dynamics study Ebrahem, Firaz; Bamer, Franz; Markert, Bernd Computational Materials Science, Vol. 149 https://doi.org/10.1016/j.commatsci.2018.03.017	journal	June 2018
Fracture toughness of calcium–silicate–hydrate from molecular dynamics simulations Bauchy, M.; Laubie, H.; Abdolhosseini Qomi, M. J. Journal of Non-Crystalline Solids, Vol. 419 https://doi.org/10.1016/j.jnoncrysol.2015.03.031	journal	July 2015
Fracture toughness anomalies: Viewpoint of topological constraint theory Bauchy, Mathieu; Wang, Bu; Wang, Mengyi Acta Materialia, Vol. 121 https://doi.org/10.1016/j.actamat.2016.09.004	journal	December 2016
Inelastic relaxation in silica via reactive molecular dynamics Rimsza, Jessica M.; Grutzik, Scott J.; Jones, Reese E. Journal of the American Ceramic Society, Vol. 105, Issue 4 https://doi.org/10.1111/jace.18177	journal	November 2021
Development of a ReaxFF Reactive Force Field for NaSiO x /Water Systems and Its Application to Sodium and Proton Self-Diffusion Hahn, Seung Ho; Rimsza, Jessica; Criscenti, Louise The Journal of Physical Chemistry C, Vol. 122, Issue 34 https://doi.org/10.1021/acs.jpcc.8b05852	journal	July 2018
Continuum stress intensity factors from atomistic fracture simulations Wilson, Mark A.; Grutzik, Scott J.; Chandross, Michael Computer Methods in Applied Mechanics and Engineering, Vol. 354 https://doi.org/10.1016/j.cma.2019.05.050	journal	September 2019
Advancing the Mechanical Performance of Glasses: Perspectives and Challenges Wondraczek, Lothar; Bouchbinder, Eran; Ehrlicher, Allen Advanced Materials, Vol. 34, Issue 14 https://doi.org/10.1002/adma.202109029	journal	February 2022
Fracture toughness-composition relationship in some binary and ternary glass systems Vernaz, E.; Larche, F.; Zarzycki, J. Journal of Non-Crystalline Solids, Vol. 37, Issue 3 https://doi.org/10.1016/0022-3093(80)90071-X	journal	August 1980
Glasses as engineering materials: A review Axinte, Eugen Materials & Design, Vol. 32, Issue 4 https://doi.org/10.1016/j.matdes.2010.11.057	journal	April 2011
Molecular dynamics simulation of amorphous silica under uniaxial tension: From bulk to nanowire Yuan, Fenglin; Huang, Liping Journal of Non-Crystalline Solids, Vol. 358, Issue 24 https://doi.org/10.1016/j.jnoncrysol.2012.05.045	journal	December 2012
Molecular Dynamics Studies of Stress−Strain Behavior of Silica Glass under a Tensile Load Pedone, Alfonso; Malavasi, Gianluca; Menziani, M. Cristina Chemistry of Materials, Vol. 20, Issue 13 https://doi.org/10.1021/cm800413v	journal	July 2008
Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surfaces Du, Jincheng; Cormack, Alastair N. Journal of the American Ceramic Society, Vol. 88, Issue 9 https://doi.org/10.1111/j.1551-2916.2005.00352.x	journal	September 2005
Molecular dynamics study of brittle fracture in silica glass and cristobalite Swiler, Thomas P.; Simmons, Joseph H.; Wright, Adrian C. Journal of Non-Crystalline Solids, Vol. 182, Issue 1-2 https://doi.org/10.1016/0022-3093(94)00546-X	journal	March 1995
Singular behaviour at the end of a tensile crack in a hardening material Hutchinson, J. W. Journal of the Mechanics and Physics of Solids, Vol. 16, Issue 1 https://doi.org/10.1016/0022-5096(68)90014-8	journal	January 1968
Dynamics of Fracture in Silica and Soda-Silicate Glasses: From Bulk Materials to Nanowires Pedone, Alfonso; Menziani, Maria Cristina; Cormack, Alastair N. The Journal of Physical Chemistry C, Vol. 119, Issue 45 https://doi.org/10.1021/acs.jpcc.5b08657	journal	October 2015
Interaction of NaOH solutions with silica surfaces Rimsza, J. M.; Jones, R. E.; Criscenti, L. J. Journal of Colloid and Interface Science, Vol. 516 https://doi.org/10.1016/j.jcis.2018.01.049	journal	April 2018
Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio based Molecular Dynamics Simulations Rimsza, J. M.; Yeon, Jejoon; van Duin, A. C. T. The Journal of Physical Chemistry C, Vol. 120, Issue 43 https://doi.org/10.1021/acs.jpcc.6b07939	journal	October 2016
Alkali ion migration mechanisms in silicate glasses probed by molecular dynamics simulations Cormack, A. N.; Du, J.; Zeitler, T. R. Physical Chemistry Chemical Physics, Vol. 4, Issue 14 https://doi.org/10.1039/b201721k	journal	June 2002
Nanoscale damage during fracture in silica glass Bonamy, D.; Prades, S.; Rountree, C. L. International Journal of Fracture, Vol. 140, Issue 1-4 https://doi.org/10.1007/s10704-006-6579-2	journal	July 2006
ReaxFF: A Reactive Force Field for Hydrocarbons van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois The Journal of Physical Chemistry A, Vol. 105, Issue 41 https://doi.org/10.1021/jp004368u	journal	October 2001
Structural features of sodium silicate glasses from reactive force field‐based molecular dynamics simulations Deng, Lu; Urata, Shingo; Takimoto, Yasuyuki Journal of the American Ceramic Society, Vol. 103, Issue 3 https://doi.org/10.1111/jace.16837	journal	October 2019
Interfacial Structure and Evolution of the Water–Silica Gel System by Reactive Force-Field-Based Molecular Dynamics Simulations Rimsza, J. M.; Du, Jincheng The Journal of Physical Chemistry C, Vol. 121, Issue 21 https://doi.org/10.1021/acs.jpcc.7b02734	journal	May 2017
Molecular dynamics simulations of the structure and mechanical properties of silica glass using ReaxFF Chowdhury, Sanjib C.; Haque, Bazle Z.; Gillespie, John W. Journal of Materials Science, Vol. 51, Issue 22 https://doi.org/10.1007/s10853-016-0242-8	journal	July 2016
Molecular dynamics studies of brittle fracture in vitreous silica: Review and recent progress Muralidharan, Krishna; Simmons, J. H.; Deymier, P. A. Journal of Non-Crystalline Solids, Vol. 351, Issue 18 https://doi.org/10.1016/j.jnoncrysol.2005.03.026	journal	June 2005
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Revisiting silica with ReaxFF: Towards improved predictions of glass structure and properties via reactive molecular dynamics Yu, Yingtian; Wang, Bu; Wang, Mengyi Journal of Non-Crystalline Solids, Vol. 443 https://doi.org/10.1016/j.jnoncrysol.2016.03.026	journal	July 2016
Crack propagation in silica from reactive classical molecular dynamics simulations Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J. Journal of the American Ceramic Society, Vol. 101, Issue 4 https://doi.org/10.1111/jace.15292	journal	November 2017
The medium range structure of sodium silicate glasses: a molecular dynamics simulation Du, J.; Cormack, A. N. Journal of Non-Crystalline Solids, Vol. 349 https://doi.org/10.1016/j.jnoncrysol.2004.08.264	journal	December 2004
Sub-critical crack growth in silicate glasses: Role of network topology Smedskjaer, Morten M.; Bauchy, Mathieu Applied Physics Letters, Vol. 107, Issue 14 https://doi.org/10.1063/1.4932377	journal	October 2015
Indentation fracture: principles and applications Lawn, Brian; Wilshaw, Rodney Journal of Materials Science, Vol. 10, Issue 6 https://doi.org/10.1007/BF00823224	journal	June 1975
The structure of sodium silicate glass Huang, Chengde; Cormack, A. N. The Journal of Chemical Physics, Vol. 93, Issue 11 https://doi.org/10.1063/1.459296	journal	December 1990
A molecular dynamic calculation of the structure of sodium silicate glasses Soules, T. F. The Journal of Chemical Physics, Vol. 71, Issue 11 https://doi.org/10.1063/1.438210	journal	December 1979

Similar Records

Inelastic relaxation processes in amorphous sodium silicates

Journal Article · Thu Aug 31 00:00:00 EDT 2023 · Journal of the American Ceramic Society · OSTI ID:1877136

Rimsza, Jessica M.; Jones, Reese E.

Chemical effects on subcritical fracture in silica from molecular dynamics simulations

Journal Article · Mon Sep 24 00:00:00 EDT 2018 · Journal of Geophysical Research. Solid Earth · OSTI ID:1877136

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

Quantitative Characterization of Impacts of Coupled Geomechanics and Flow on Safe and Permanent Geological Storage of CO₂ in Fractured Aquifers

Technical Report · Wed Dec 19 00:00:00 EST 2018 · OSTI ID:1877136

Winterfeld, Philip; Wu, Yu-Shu; Kneafsey, Timothy

Related Subjects

36 MATERIALS SCIENCE

Title: Fracture mechanisms of sodium silicate glasses

Citation Formats

References (58)

Similar Records

Related Subjects