Calcium silicate hydrate from dry to saturated state: Structure, dynamics and mechanical properties

Hou, Dongshuai; Ma, Hongyan; Zhu, Yu; Li, Zongjin

doi:10.1016/j.actamat.2013.12.016

Cited by 270 publications

(106 citation statements)

References 24 publications

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“…When the temperature is up to 500 K, there is no longer the yield plateau or the strainhardening stage. It is clear from Table 1 that the density decreases with the increase of the temperature, from 2.46 g/cm 3 at 100 K to 2.33 g/cm 3 at 500 K, which indicates that there is little temperature effect on the atomic structure of C-S-H within the range of 100 K-500 K. Besides, the tensile strength of present C-S-H structure (with water/calcium ratio of 0.92) also decreases from 1.84 GPa to 0.91 GPa, which is close to the results of the model with water/calcium ratio 0.95 by Hou et al [9]. Moreover, Young's modulus at 300 K is about 27.3 GPa, which is quite close to the nanoindentation experiment result 29.…”

Section: Resultssupporting

confidence: 78%

“…For Young's modulus of C-S-H, Constantinides and Ulm [12] have obtained Young's modulus of LD C-S-H and HD C-S-H by nanoindentation experiment, which are 21.7 GPa and 29.4 GPa, separately. Hou et al [9] have also investigated the effects of water/calcium ratio (W/C = 0.0-1.0) on the mechanical properties of the layered C-S-H based on the CSH-FF force field. Their work shows that Young's modulus decreases from 67 GPa to 47 GPa and the maximum tensile strength decreases from 7.5 GPa to 3.8 GPa with the increase in water.…”

Section: Introductionmentioning

confidence: 99%

“…According to the modeling method of Pellenq et al, Hou et al [8,9] have investigated the mechanical properties of C-S-H during the axial stretching process in three different directions using ClayFF [10] force field, as well as the influence of the contained water percentage on the mechanical properties of the C-S-H using the CSH-FF [11] force field. For Young's modulus of C-S-H, Constantinides and Ulm [12] have obtained Young's modulus of LD C-S-H and HD C-S-H by nanoindentation experiment, which are 21.7 GPa and 29.4 GPa, separately.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Temperature Effects on Tensile and Compressive Mechanical Behaviors of C-S-H Structure via Atomic Simulation

Xin

Lin

et al. 2017

Journal of Nanomaterials

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An atomic scale model of amorphous calcium silicate hydrate (C-S-H) with Ca/Si ratio of 1.67 is constructed. Effects of temperature on mechanical properties of C-S-H structure under tensile and compressive loading in the layered direction are investigated via molecular dynamics simulations. Results from present simulations show that (1) the tensile strength and Young's modulus of C-S-H structure significantly decrease with the increase of the temperature; (2) the water layer plays an important role in the mechanical properties of C-S-H structure; (3) the compressive strength is stronger than tensile strength, which corresponds with the characteristic of cement paste.

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Section: Resultssupporting

confidence: 78%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Temperature Effects on Tensile and Compressive Mechanical Behaviors of C-S-H Structure via Atomic Simulation

Xin

Lin

et al. 2017

Journal of Nanomaterials

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“…For example, Hou et al 73 studied the C-S-H gels with different water contents and their mechanical behaviors using the CSHFF potential. It was found that the increase of water content transforms C-S-H gel into a layered structure.…”

Section: First-principles-based Simulations Of Glass-water Interactionsmentioning

confidence: 99%

Atomistic computer simulations of water interactions and dissolution of inorganic glasses

Rimsza

2017

npj Mater Degrad

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Computer simulations at the atomistic scale play an increasing important role in understanding the structure features, and the structure-property relationships of glass and amorphous materials. In this paper, we reviewed atomistic simulation methods ranging from first principles calculations and ab initio molecular dynamics (AIMD) simulations, to classical molecular dynamics (MD), and meso-scale kinetic Monte Carlo (KMC) simulations and their applications to study the reactions and interactions of inorganic glasses with water and the dissolution behaviors of inorganic glasses. Particularly, the use of these simulation methods in understanding the reaction mechanisms of water with oxide glasses, water-glass interfaces, hydrated porous silica gels formation, the structure and properties of multicomponent glasses, and microstructure evolution are reviewed. The advantages and disadvantageous of these simulation methods are discussed and the current challenges and future direction of atomistic simulations in glass dissolution presented.npj Materials Degradation (2017) 1:16 ; doi:10.1038/s41529-017-0017-yThe corrosion or degradation of glasses in aqueous solutions are critical in a number of engineering and technological processes ranging from microelectronic packaging, glass reaction chambers, and the immobilization of nuclear waste materials, as well as in healthcare and biomedical fields such as dissolution of inhaled glass fibers and bioactive glasses for biomedical applications. In particular, immobilizing radioactive waste in borosilicate glasses is widely accepted as a preferred method to treat nuclear waste materials generated from civilian and military sources. This process, also known as vitrification, is a critical component of the cycle of nuclear energy to combat global environmental and energy challenges. Researchers from around the world have extensively invested in understanding glass corrosion in an effort to predict the long-term stability and release rate radionuclides to the environment during nuclear waste storage. 1,2Various mechanisms for glass corrosion have been proposed and despite intensive experimental investigations with advanced characterization techniques results are unclear. It is generally accepted that the corrosion of glass consists of a set of complex processes including hydration, hydrolysis, and ion-exchange that are coupled during glass dissolution. The initial stage is interdiffusion of proton or hydronium ions from the solution with sodium or other alkali ions in the glass.3 This is followed by the hydrophilic attack of water on the Si-O-Si or Si-O-Al linkages that lead to hydroxylation of the silicate glass network. The remaining hydrolyzed glass skeleton then undergoes condensation and repolymerization to form the hydrated nanoporous silica rich gel layer which can be protective, decreasing dissolution to a residual rate. [4][5][6] The morphology of the gel layer, such as thickness, pore structure, and chemical composition, depends on the original glass composition and the pH...

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“…Cong and Kirkpatrick (1995) analyzed the structural changes of C-S-H cured at different RHs and reported that the polymerization of C-S-H did not change but the local structure became more disordered with decreasing RH. Hou et al (2014) analyzed the structure of C-S-H using molecular dynamics and reported that the increasing water content transformed the C-S-H from an amorphous into a layered structure. Further study is necessary to conclude the slope change mechanism.…”

Section: Deformation Mechanism Of C-s-hmentioning

confidence: 99%

Deformation Mechanism of Hardened Cement Paste and Effect of Water

Sakai

Kishi

2017

ACT

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Triaxial compressive tests were conducted at different confining pressures (P c ) and water contents to understand the deformation mechanism of hardened cement paste (HCP). Results showed that the stress did not decrease up to 10% strain and macroscopic damage was not observed when P c was higher than a certain value. P c required for this ductile behavior differed depending on the HCP water content. Stepwise creep tests were also conducted. Most of the slopes of the obtained differential stress-strain rate curves in the double logarithmic chart were approximately three, which indicates that dislocation creep was the dominant deformation mechanism. The samples saturated with sucrose solution exhibited a more brittle behavior after the peak stress than those saturated with tap water. The different behavior in the softening region was attributed to calcium hydroxide precipitation because it was suppressed in the sucrose solution. These results indicated that the HCP deformation may be affected by dislocation, mechanical twinning, and pressure solution.

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Calcium silicate hydrate from dry to saturated state: Structure, dynamics and mechanical properties

Cited by 270 publications

References 24 publications

Temperature Effects on Tensile and Compressive Mechanical Behaviors of C-S-H Structure via Atomic Simulation

Temperature Effects on Tensile and Compressive Mechanical Behaviors of C-S-H Structure via Atomic Simulation

Atomistic computer simulations of water interactions and dissolution of inorganic glasses

Deformation Mechanism of Hardened Cement Paste and Effect of Water

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