Analysis of atomistic structural deformation characteristics of calcium silicate hydrate in 53-year-old tricalcium silicate paste using atomic pair distribution function

Sungchul Bae, Hyeonseok Jee, Heongwon Suh, Manabu Kanematsu, Ayumi Shiro, Akihiko Machida, Tetsu Watanuki, Takahisa Shobu, Satoshi Morooka, Guoqing Geng, Hiroshi Suzuki

Research output: Contribution to journalArticle

Abstract

Although the atomistic structure and the deformation characteristics of calcium silicate hydrates (C-S-H) are of primary interest in cement chemistry, they have not been fully investigated. In this study, pair distribution function (PDF) analysis was conducted on a 53-year-old fully hydrated tricalcium silicate (C3S) paste using in situ synchrotron high-energy X-ray scattering to probe the atomic structural deformation of C-S-H under external loading. The results were compared with those from our previous PDF study of a 131-day-old C3S paste in order to elucidate the effect of aging on the mechanical characteristics of C-S-H. Three different strains measured by the strain gauge, by the lattice shifts (d-spacing) in the reciprocal space, and by the shift of the interatomic distance (r) in the real space were compared. In the range of r < 20 Å, where most of the information was derived from C-S-H, the 53-year-old C3S paste had a higher overall elastic modulus (18.3 GPa) and better resistance to compressive stress than the 131-day-old C3S paste (elastic modulus: 8.3 GPa). Moreover, it was found that the macroscopic strains of the 53-year-old C3S paste were presumably induced by mechanical deformation such as microcracks at the macroscale. The results provide experimental evidence for the atomistic and mesoscale mechanical behavior of C-S-H in the early and late ages.

Original languageEnglish
Article number117714
JournalConstruction and Building Materials
Volume237
DOIs
Publication statusPublished - 20 Mar 2020

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Silicic Acid
Calcium silicate
Ointments
Hydrates
Silicates
Distribution functions
Elastic moduli
Microcracks
Strain gages
X ray scattering
Synchrotrons
Compressive stress
Cements
Aging of materials
calcium silicate
tricalcium silicate

Keywords

  • Atomistic structure
  • C-S-H
  • Deformation
  • Pair distribution function
  • X-ray scattering

Cite this

Bae, Sungchul ; Jee, Hyeonseok ; Suh, Heongwon ; Kanematsu, Manabu ; Shiro, Ayumi ; Machida, Akihiko ; Watanuki, Tetsu ; Shobu, Takahisa ; Morooka, Satoshi ; Geng, Guoqing ; Suzuki, Hiroshi. / Analysis of atomistic structural deformation characteristics of calcium silicate hydrate in 53-year-old tricalcium silicate paste using atomic pair distribution function. In: Construction and Building Materials. 2020 ; Vol. 237.
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Analysis of atomistic structural deformation characteristics of calcium silicate hydrate in 53-year-old tricalcium silicate paste using atomic pair distribution function. / Bae, Sungchul; Jee, Hyeonseok; Suh, Heongwon; Kanematsu, Manabu; Shiro, Ayumi; Machida, Akihiko; Watanuki, Tetsu; Shobu, Takahisa; Morooka, Satoshi; Geng, Guoqing; Suzuki, Hiroshi.

In: Construction and Building Materials, Vol. 237, 117714, 20.03.2020.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Analysis of atomistic structural deformation characteristics of calcium silicate hydrate in 53-year-old tricalcium silicate paste using atomic pair distribution function

AU - Bae, Sungchul

AU - Jee, Hyeonseok

AU - Suh, Heongwon

AU - Kanematsu, Manabu

AU - Shiro, Ayumi

AU - Machida, Akihiko

AU - Watanuki, Tetsu

AU - Shobu, Takahisa

AU - Morooka, Satoshi

AU - Geng, Guoqing

AU - Suzuki, Hiroshi

PY - 2020/3/20

Y1 - 2020/3/20

N2 - Although the atomistic structure and the deformation characteristics of calcium silicate hydrates (C-S-H) are of primary interest in cement chemistry, they have not been fully investigated. In this study, pair distribution function (PDF) analysis was conducted on a 53-year-old fully hydrated tricalcium silicate (C3S) paste using in situ synchrotron high-energy X-ray scattering to probe the atomic structural deformation of C-S-H under external loading. The results were compared with those from our previous PDF study of a 131-day-old C3S paste in order to elucidate the effect of aging on the mechanical characteristics of C-S-H. Three different strains measured by the strain gauge, by the lattice shifts (d-spacing) in the reciprocal space, and by the shift of the interatomic distance (r) in the real space were compared. In the range of r < 20 Å, where most of the information was derived from C-S-H, the 53-year-old C3S paste had a higher overall elastic modulus (18.3 GPa) and better resistance to compressive stress than the 131-day-old C3S paste (elastic modulus: 8.3 GPa). Moreover, it was found that the macroscopic strains of the 53-year-old C3S paste were presumably induced by mechanical deformation such as microcracks at the macroscale. The results provide experimental evidence for the atomistic and mesoscale mechanical behavior of C-S-H in the early and late ages.

AB - Although the atomistic structure and the deformation characteristics of calcium silicate hydrates (C-S-H) are of primary interest in cement chemistry, they have not been fully investigated. In this study, pair distribution function (PDF) analysis was conducted on a 53-year-old fully hydrated tricalcium silicate (C3S) paste using in situ synchrotron high-energy X-ray scattering to probe the atomic structural deformation of C-S-H under external loading. The results were compared with those from our previous PDF study of a 131-day-old C3S paste in order to elucidate the effect of aging on the mechanical characteristics of C-S-H. Three different strains measured by the strain gauge, by the lattice shifts (d-spacing) in the reciprocal space, and by the shift of the interatomic distance (r) in the real space were compared. In the range of r < 20 Å, where most of the information was derived from C-S-H, the 53-year-old C3S paste had a higher overall elastic modulus (18.3 GPa) and better resistance to compressive stress than the 131-day-old C3S paste (elastic modulus: 8.3 GPa). Moreover, it was found that the macroscopic strains of the 53-year-old C3S paste were presumably induced by mechanical deformation such as microcracks at the macroscale. The results provide experimental evidence for the atomistic and mesoscale mechanical behavior of C-S-H in the early and late ages.

KW - Atomistic structure

KW - C-S-H

KW - Deformation

KW - Pair distribution function

KW - X-ray scattering

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DO - 10.1016/j.conbuildmat.2019.117714

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