Water Weakening of Calcium Oxide

Rimsza, Jessica; Ilgen, Anastasia

doi:10.1021/acs.jpcc.2c01343

Water Weakening of Calcium Oxide

Journal Article · Tue May 24 00:00:00 EDT 2022 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.2c01343· OSTI ID:1872064

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

Chemomechanical processes such as water weakening can control the permeability and deformation of rocks and manmade materials. Here, atomistic modeling and nanomechanical experiments were used to identify molecular origins of chemomechanical effects in calcium oxide (CaO) and its effect on observed elastic, plastic, and brittle deformation. Classical molecular dynamics simulations with the bond order-based reactive force-field ReaxFF were used to assess brittle fracture. In the presence of water, CaO fractured earlier and more often during quasi-static loading, with a calculated reduction in fracture toughness of ~80% associated with changes in the stress distribution around the crack tip. Experimentally, elastic and plastic deformation of CaO surfaces exposed to water was assessed experimentally using in situ liquid nanoindentation. Nanoindentation showed that following exposure to water, the contact hardness decreased by 1–2 orders of magnitude and decreased the modulus by 2–3 orders of magnitude due to surface hydroxylation. Furthermore, the strong chemomechanical effects on the mechanical processes in CaO suggests that minerals with similar structures may exhibit comparable effects, influencing the stability of cements and geomaterials.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003525

OSTI ID:: 1872064

Report Number(s):: SAND2022-7680J; 707107

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 22 Vol. 126; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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