Chemical effects on subcritical fracture in silica from molecular dynamics simulations

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

doi:10.1029/2018JB016120

Title: 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

DOI:https://doi.org/10.1029/2018JB016120· OSTI ID:1474087

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

^[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.

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.

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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); SNL Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: NA0003525

OSTI ID:: 1474087

Alternate ID(s):: OSTI ID: 1480904

Report Number(s):: SAND-2018-10275J; 668010

Journal Information:: Journal of Geophysical Research. Solid Earth, Vol. 123, Issue 11; ISSN 2169-9313

Publisher:: American Geophysical UnionCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 17 works

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