Mechanical behavior of a composite interface: Calcium-silicate-hydrates

Steven D. Palkovic, Sina Moeini, Sidney Yip, Oral Büyüköztürk

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

The generalized stacking fault (GSF) is a conceptual procedure historically used to assess shear behavior of defect-free crystalline structures through molecular dynamics or density functional theory simulations. We apply the GSF technique to the spatially and chemically complex quasi-layered structure of calcium-silicate-hydrates (C-S-H), the fundamental nanoscale binder within cementitious materials. A failure plane is enforced to calculate the shear traction-displacement response along a composite interface containing highly confined water molecules, hydroxyl groups, and calcium ions. GSF simulations are compared with affine (homogeneous) shear simulations, which allow strain to localize naturally in response to the local atomic environment. Comparison of strength and deformation behavior for the two loading methods shows the composite interface controls bulk shear deformation. Both models indicate the maximum shear strength of C-S-H exhibits a normal-stress dependency typical of cohesive-frictional materials. These findings suggest the applicability of GSF techniques to inhomogeneous structures and bonding environments, including other layered systems such as biological materials containing organic and inorganic interfaces.

Original languageEnglish
Article number034305
JournalJournal of Applied Physics
Volume118
Issue number3
DOIs
StatePublished - 21 Jul 2015

Funding Agency

  • Kuwait Foundation for the Advancement of Sciences

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