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Title: 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 » the silica, rather than specific dissolution events.« less

Authors:
ORCiD logo [1];  [2]; ORCiD logo [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Geochemistry Dept.
  2. 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. doi: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. doi: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 = {2018},
month = {9}
}

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    Works referencing / citing this record:

    The Role of Chemistry in Fracture Pattern Development and Opportunities to Advance Interpretations of Geological Materials
    journal, July 2019

    • Laubach, S. E.; Lander, R. H.; Criscenti, L. J.
    • Reviews of Geophysics, Vol. 57, Issue 3
    • DOI: 10.1029/2019rg000671

    The Role of Chemistry in Fracture Pattern Development and Opportunities to Advance Interpretations of Geological Materials
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    • Laubach, S. E.; Lander, R. H.; Criscenti, L. J.
    • Reviews of Geophysics, Vol. 57, Issue 3
    • DOI: 10.1029/2019rg000671