Mechanical properties of ettringite and thaumasite—DFT and experimental study

Scholtzová, Eva; Tunega, Daniel; Speziale, S.

doi:10.1016/j.cemconres.2015.06.008

Cited by 32 publications

(31 citation statements)

References 43 publications

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“…It is a natural and yellowish translucent crystal with an ideal chemical formula of Ca 3 Si(OH) 6 (CO 3 )(SO 4 )·(H 2 O) 12 . The thaumasite monocrystal from the same source was previously investigated in a single‐crystal X‐ray diffraction and Brillouin spectroscopy studies …”

Section: High‐pressure X‐ray Diffractionmentioning

confidence: 99%

“…Isothermal bulk modulus ( K 0 ) from HPXRD experiment in this study is 47(1) GPa. Experimental data using Brillouin spectroscopy and calculation data from VASP‐GGA are based on previous study of Scholtzová et al…”

Section: First‐principles Calculationsmentioning

confidence: 99%

“…The structural determination of thaumasite was performed by Edge and Taylor, and further investigation of the crystal structure and mineral properties of thaumasite was performed by other researchers using single‐crystal X‐ray diffraction (XRD), various spectroscopic techniques, and atomistic simulations, such as predictions based on density functional theory (DFT) . For example, the behaviors of thaumasite under temperature or stress conditions were experimentally and theoretically investigated.…”

Section: Introductionmentioning

confidence: 99%

“…For instance, the cell parameters of thaumasite have been reported to increase linearly with temperature, up to 393 K. Due to the complete removal of the crystallized water molecules, the crystalline structure significantly distorts around 417 K, leading to an amorphous phase transformation . The elastic tensor coefficients of thaumasite crystal have been measured using the experimental results of Brillouin spectroscopy and DFT simulation; these measurements have been compared to those of ettringite crystal . Furthermore, molecular dynamics (MD) simulation has predicted that the stress‐strain relationships of thaumasite are substantially dependent on the direction of the applied strain.…”

Section: Introductionmentioning

confidence: 99%

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Pressure‐induced anomalous behavior of thaumasite crystal

Moon

Bae

et al. 2020

J Am Ceram Soc

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This work investigated the structural responses of thaumasite crystal, an important phase to understand the structural integrity of concrete‐based structures, using synchrotron‐based X‐ray diffraction and first‐principles calculations. The 100 peak was immediately diffused upon the contact of pressure‐transmitting medium, but regenerated under subsequent pressurization. Under high pressure, it showed complex nonlinear responses; lattice parameters a and b became stiffer first (between 1.06 and 2.32 GPa) then lattice parameter c became significantly incompressible (beyond 2.32 GPa). The densification of hydrogen bond network in the channels surrounded by calcium silicate columns and the interaction between the network and the medium caused the first nonlinear response and completely weakened the periodicity of lattice parameters a and b (beyond 5.37 GPa). However, this amorphization phenomenon did not leave a permanent damage on the crystal, leading to the reshaping of the weakened crystallinity upon the release of pressure. Simulation results further elucidated the compressive mechanism of thaumasite crystal. It confirmed that deformation due to pressure mainly took place in the channel space, thus strengthening the hydrogen bonds. It also suggested a potential symmetry breaking of hexagonal structure that makes the stiffness characteristics of the crystal highly anisotropic under pressure.

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Section: High‐pressure X‐ray Diffractionmentioning

confidence: 99%

Section: First‐principles Calculationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Pressure‐induced anomalous behavior of thaumasite crystal

Moon

Bae

et al. 2020

J Am Ceram Soc

View full text Add to dashboard Cite

show abstract

“…The scattered light was detected with a photomultiplier tube. The platelets were placed into a sample holder between two polycrystalline diamond windows whereas one of the sample's surfaces is in contact with a diamond plate [21]. The holder was mounted on an Eulerian cradle and spectra were collected at a rotational angle from 0 to 180° at regular intervals of 5° (SrCO 3 _2 ), 10° (SrCO 3 _3) or 15° (SrCO 3 _1) azimuthal angle beginning from one general direction.…”

Section: Brillouin Spectroscopymentioning

confidence: 99%