Mechanisms of Silica Fracture in Aqueous Electrolyte Solutions

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

doi:10.3389/fmats.2019.00079

Title: Mechanisms of Silica Fracture in Aqueous Electrolyte Solutions

Journal Article · Wed Apr 24 00:00:00 EDT 2019 · Frontiers in Materials

DOI:https://doi.org/10.3389/fmats.2019.00079· OSTI ID:1508653

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

Glassy silicates are substantially weaker when in contact with aqueous electrolyte solutions than in vacuum due to chemical interactions with preexisting cracks. To investigate this silicate weakening phenomenon, classical molecular dynamics (MD) simulations of silica fracture were performed using the bond-order based, reactive force field ReaxFF. Four different environmental conditions were investigated: vacuum, water, and two salt solutions (1M NaCl, 1M NaOH) that form relatively acidic and basic solutions, respectively. Any aqueous environment weakens the silica, with NaOH additions resulting in the largest decreases in the effective fracture toughness (eK_IC) of silica or the loading rate at which the fracture begins to propagate. The basic solution leads to higher surface deprotonation, narrower radius of curvature of the crack tip, and greater weakening of the silica, compared with the more acidic environment. The results from the two different electrolyte solutions correspond to phenomena observed in experiments and provide a unique atomistic insight into how anions alter the chemical-mechanical fracture response of silica.

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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:: AC04-94AL85000

OSTI ID:: 1508653

Alternate ID(s):: OSTI ID: 1515215

Report Number(s):: SAND-2019-5276J; 79

Journal Information:: Frontiers in Materials, Journal Name: Frontiers in Materials Vol. 6; ISSN 2296-8016

Publisher:: Frontiers Media SACopyright Statement

Country of Publication:: Switzerland

Language:: English

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Cited by: 8 works

Citation information provided by
Web of Science

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