Hydration activity, crystal structural, and electronic properties studies of Ba-doped dicalcium silicate

Lin Chi; Ailian Zhang; Zedong Qiu; Linchun Zhang; Zheng Wang; Shuang Lu; Dezhi Zhao

doi:10.1515/ntrev-2020-0082

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Hydration activity, crystal structural, and electronic properties studies of Ba-doped dicalcium silicate

Lin Chi , Ailian Zhang , Zedong Qiu , Linchun Zhang , Zheng Wang , Shuang Lu und Dezhi Zhao

Veröffentlicht/Copyright: 30. Oktober 2020

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Abstract

High belite cement has a wide application potential due to its low energy consumption, low CO₂ emission, and excellent durability performance. Due to the low hydration rate and strength development at an early age, the activation of beta-dicalcium silicate (β-C₂S) crystallographic structure is essential to improve the early strength of high belite cement. In this study, the β-C₂S phase is activated by dissolving Ba²⁺ ions into the crystal lattice to improve the hydration rate. Unlike the traditional analysis methods of thermodynamics and dynamics theory, the first principle and density functional theory were applied to study the effect of Ba²⁺ ions on the activation of β-C₂S, especially on the crystallographic structure, lattice parameters, and electronic structure change. The crystallographic structure of β-C₂S can be activated by doping Ba atom and the crystal formation energy increases and the bandgap between VBM and CBM become narrow in the activated β-C₂S crystallographic structure. Comparing the Ca²⁺ substitution in [CaO₆] or [CaO₈], the lattice deformation and hydraulic reactivity is more significant in Ba₂-C₂S and Ba₂₂-C₂S. The first principle and density functional theory explains the change of the electronic structure of the activated crystallographic structure and provides a theoretical basis for the purposeful design of material structures.

Graphical abstract

Keywords: crystallographic structural; electronic properties; dicalcium silicate

Highlights

The electron structure variation is related to the variation of charge exchange and atomic hybridization orbital in Ba-doped β-C₂S.
The lattice deformation and hydraulic reactivity are more significant in Ba-doped β-C₂S with Ba → Ca/[CaO₈].
The crystal formation energy increases and the band gap between VBM and CBM become narrow in Ba-doped β-C₂S.

1 Introduction

The traditional cement manufacture has been lasting for less than 200 years. Due to the consumption of high-grade limestones, the high-grade limestone resource in our country is not enough for the next 40 years [1,2]. Therefore, low-grade ore should be used in cement manufacture in point of view of sustainable development. High belite cement has a wide application potential due to its low energy consumption, low CO₂ emission, and excellent durability performance [3,4,5,6,7,8]. Compared with Ordinary Portland cement, high belite cement consists of more than 40% dicalcium silicate (C₂S) [9,10]. Due to its low CaO consumption, the cement calcining process becomes more energy-saving and a large sum of low-grade ore can be recycled [11,12,13].

β-C₂S belongs to an island structure, due to the lack of coplanar structure in the [CaO_x]^2x−2 polyhedron, the length of the Ca²⁺ ion migration path is quite long, thus inhibits the hydraulic reaction of β-C₂S during the hydration process [14,15]. Due to the low hydration rate and strength development in an early age, the application of high-belite cement is limited. The activation of the C₂S crystallographic structure is essential to improve the early strength of high belite cement. By calcining at high temperature, dopant ions are incorporated in the crystal lattice of β-C₂S in the form of the lattice vacancy or site substitution [16,17]. With the reduction of the crystal symmetry and the formation of crystal lattice distortion, the microstress in the lattice increases and the lattice activation of β-C₂S is achieved. Activators such as As₂O₅, V₂O₅, Cr₂O₃, MgO, BaO, CrO, P₂O₅, R₂O, etc. are commonly used in cement industry production [18,19]. At the same time, the addition of activators can effectively reduce the formation energy in chemical reaction thermodynamics [3].

Many researches have studied the activation mechanism of doped ions on the crystal structure transformation of β-C₂S [16,20,21,22,23]. Cuesta et al. [24] studied the activation mechanism of doped B³⁺ ions on belite cement and found that Ca²⁺ ions and Si⁴⁺ ions in the [SiO₄] tetrahedron have been replaced, which contributes to the hydraulic reaction during cement hydration. Wang et al. [25] studied the activation effect of BaSO₄ on β-C₂S in belite cement clinker during calcination, and the results showed that BaSO₄ could dissolve into the crystal structure of β-C₂S and improve the early compressive strength.

The first principle and density functional theory can explain the change of the electronic structure of the activated crystal structure and also provide a theoretical basis for the purposeful design of the material structure [26,27,28]. Based on the traditional thermodynamics and kinetics theory, first-principles quantum mechanics calculations have been applied to study the relationship between electronic structure and reaction activity of C₂S polymorphs [29,30]. In this study, the β-C₂S phase is activated by dissolving ions into the crystal lattice to improve the hydration rate. The first principle and density functional theory were applied to study the effect of different ions on the activation of C₂S, especially on the crystallographic structure and lattice parameters and electronic structure change.

2 Materials and methods

2.1 Synthesis of Ba-doped C₂S

Analytical reagents and deionized water are applied during the solution preparation. β-C₂S is synthesized according to ref. [16]. Analytical SiO₂ and CaO with a stoichiometric proportion of Ca:Si = 2:1, 4% BaSO₄ with total mass were mixed and ground uniformly by a small ball mill for 20 min until the sieve residue is less than 5%. After mixing anhydrous ethanol, the samples were made into a pill with a diameter of 15 mm and dried in a vacuum drying oven at 105℃. The samples were calcined in the furnace with the calcination temperature 1250°C, the heating rate 10°C/min, and heat preservation for 3 h. The samples were rapid cooling in the case of crystal transformation. The clinker was crushed and ground into a fine powder, and the chemical composition of β-C₂S was analyzed by X-ray fluorescence spectrometry (ThermoFisher, ESCALAB 250Xi).

2.2 Characterization method

The structural variation of β-C₂S doping Ba²⁺ ions was further analyzed by Nuclear Magnetic Resonance (²⁹Si MAS-NMR) and Fourier transform infrared (FT-IR) spectroscopy. ²⁹Si MAS-NMR was measured by a Bruker Avance II 400 MHz spectrometer with a field strength of 9.4 T, operating at 99.2 MHz. The chemical shifts were referenced to tetramethylsilane (TMS). FT-IR patterns were obtained by a Fourier transform infrared spectrometer (Nicolet is5003) with a wave length range from 250 to 4,000 cm⁻¹.

2.3 Molecular dynamics simulation

In this paper, the first principle calculation is based on the density functional theory (DFT) and the plane-wave pseudopotential method (PWP) [31], and the CASTEP module of molecular structure and mechanics simulation software Materials Studio@ (Accelrys 6.2) is employed to calculate the electronic structure and cohesive energy β-C₂S with/without doping Ba ions.

The state of the electronic structure is described by density functional and the generalized gradient approximation (GGA) [32]. The exchange–correlation functionals were calculated using Generalized Gradient Approximation (GGA) with the Perdew–Burke–Ernzerhof functional (PBE functional) [33]. The Brillouin zone was sampled with 4 × 4 × 4 k-points in the primitive cell. The values of kinetic energy cutoff E _c and the k-points number are increased until the calculated energy converges within the required tolerance, where E _c determines the number of plane waves and k points does the sampling of the irreducible wedge of the Brillouin zone [34]. The cutoff energy of plane-wave (PW) was 380 eV, the energy tolerance was 5 × 10⁻⁷ eV/atom, the force tolerance was 0.03 eV/Å, the stress tolerance was 0.05 GPa, and the displacement tolerance was 0.001 Å.

3 Results and analysis

3.1 Activation of Ba-doped β-C₂S

The chemical composition of the calcined Ba-doped C₂S is shown in Table 1, which shows that 2.55% Ba²⁺ is stabilized in the system. The NMR spectrum can reflect the atomic coordination and adjacent atomic effect. The crystallographic structure variation of C₂S reported can be described by the shift of ²⁹Si NMR spectrum [35,36]. Figure 1 shows ²⁹Si spectrum peak shifts and the appearance of the secondary peak right beside the main peak in the NMR spectrum. It infers to the atom subordination change and octahedral transformation in the Ba-doped C₂S.

Table 1

Chemical composition of Ba-doped C₂S (wt%)

Al₂O₃	CaO	SiO₂	Fe₂O₃	K₂O	MgO	P₂O₅	SO₃	BaO	LOI
1.89	62.12	30.06	1.12	0.23	0.67	0.21	0.45	2.55	0.7

Figure 1

²⁹Si NMR patterns of β-C₂S phases.

FI-IR analysis was further carried out to verify the lattice variation in Ba-doped C₂S. FT-IR patterns of hydrated β-C₂S and Ba-doped β-C₂S at different curing age are shown in Figure 2. New peaks at 900 and 845 cm⁻¹ in Ba-doped β-C₂S are ascribed to the asymmetric stretching vibration of the [SiO₄] tetrahedron, which confirmed that Ba²⁺ enters the crystal lattice after calcination and is consisted with the observation in NMR analysis [37]. The [SiO₄] tetrahedral stretching vibration at 3,440, 1,420, and 1,020 cm⁻¹ can be attributed to the formation of C–S–H gel [38]. The appearance of a stronger absorption at 1420 cm⁻¹ is attributed to the faster β-C₂S hydration rate after the Ba doping. It can be concluded that Ba²⁺ doping can significantly promote the β-C₂S hydration at an early age.

Figure 2

FT-IR patterns of hydrated β-C₂S (left) and Ba-doped β-C₂S (right) at different curing age.

3.2 Crystal structure and lattice parameters

The lattice parameters of β-C₂S are a = 5.502 Å, b = 6.745 Å, c = 9.297 Å, α = γ = 90.00°, and β = 94.59°, which belongs to the monoclinic system with the P2₁/n ₁ space group [39]. There are 8Ca atoms, 4Si atoms, and 16O atoms in a single Ca₂SiO₄ lattice. According to the lattice model present in Figure 3 by Crystal Maker@ software, Ca atoms can combine with O atom to form [CaO₆] octahedron and [CaO₈] hexahedron. With Ba substituted Ca in β-C₂S lattice, a new solid/solution Ca_1−xBa_xSiO₄ (x corresponds to the weight percentage) is formed [15]. Two solid/solution ratios of doped Ba are investigated, Ca_1.969Ba_0.031SiO₄ with single Ba substitution and Ca_1.938Ba_0.062SiO₄ with double Ba substitution [40]. Therefore, Ba₁₍₂₎-C₂S and Ba_11(12,22)-C₂S in Table 2 represent two substitution sites of Ca atoms, where Ba₁ and Ba₂ represent Ca atom in the [CaO₆] octahedron and the [CaO₈] hexahedron, respectively. According to the lattice parameters listed in Table 1, the calculated parameters (a = 5.57 Å, b = 6.81 Å, c = 9.37 Å, α = γ = 90.00°, β = 94.66°) are basically the same as the theoretical parameters. The error is less than 2%, which confirms the accuracy of the model [41].

Figure 3

Crystalline structure of β-C₂S (Red balls represent O atoms; green balls represent Ca atoms; yellow balls represent Si atoms.) Ca1 and Ca2 atoms in β-C₂S can combine with O atom to form [CaO₆] octahedron and [CaO₈] hexahedron. Si atom in β-C₂S can combine with O atom to form [SiO₄] tetrahedron.

Table 2

Lattice parameters of β-C₂S and Ba-doped C₂S space group P2₁/n ₁

	a (Å)	b (Å)	c (Å)	α (°)	β (°)	γ (°)	Formation energy (eV)
C₂S_theo [39]	5.50	6.75	9.30	90	94.59	90	−15480.52
C₂S_cal	5.57	6.81	9.37	90	94.66	90	−15481.62
Ba₁-C₂S	5.63	6.99	9.39	90.91	90.93	89.93	−15177.56
Ba₂-C₂S	5.60	6.92	9.63	90.88	93.38	89.55	−15177.47
Ba₁₁-C₂S	5.77	7.09	9.42	91.05	89.22	89.99	−14873.37
Ba₂₂-C₂S	5.67	7.06	9.81	91.36	91.42	89.08	−14873.21
Ba₁₂-C₂S	5.59	7.10	9.71	91.47	92.17	89.66	−14873.29

When compared with general β-C₂S, the addition of Ba leads to the lattice deformation and the reduction of formation energy in Ba-doped C₂S. The spacing of each crystal plane is increased, and the inner holes are enlarged accordingly. Higher degrees of Ba²⁺ substitution leads to higher variants of crystalline structure. Comparing the Ca²⁺ substitution in [CaO₆] or [CaO₈], the lattice deformation and hydraulic reactivity are more significant in Ba₂-C₂S and Ba₂₂-C₂S.

The low hydraulic reactivity of β-C₂S is ascribed to two aspects, one is the H₂O molecules cannot enter the cavity in the β-C₂S island structure, the other is that Ca attached to the tetrahedron [SiO₄] is not easily dissolved out [28,42]. Pritts et al. [43] have found that Ba, Fe, Al, and Pb doped in β-C₂S clinkers can reduce crystalline symmetry and increase the hydraulic reactivity [40,41,42,43,44]. Due to the limitations of microscopic characterization methods, the correlation between the mechanism of hydration kinetics and the crystallographic structure of Ba-doped C₂S remains to be further studied; therefore, the electronic structure Ba-doped C₂S is further studied in the following.

3.3 Electronic structure of Ba-doped C₂S

The total and partial density of states (TDOS and PDOS) for β-C₂S, Ba₁₍₂₎-C₂S and Ba_11(12,22)-C₂S calculated are shown in Figure 4. The main contribution to valence band in β-C₂S arises from the O-2p located from −4 to 0 eV below the Fermi energy, the main contribution to the conduction band in β-C₂S arises from the Ca-3d located from 5 to 7 eV above the Fermi energy. The band gap between VBM and CBM is 4.887 eV. In the case of Ba₁₍₂₎-C₂S, the original bond state in the crystal structure has changed with Ba-adopted. Partial contribution to the conduction band comes from the Ba-3d located from 5 to 7 eV. The band gaps in the Ba₁-C₂S and Ba₂-C₂S are 4.762 and 4.441 eV correspondingly. In the case of Ba_11(12,22)-C₂S, the band gaps between VBM and CBM for each crystal structure are 4.31, 3.78, and 4.41 eV respectively, which indicates that the band gap decreases with the increment of the solid/solution ratios of doped Ba in the system.

Figure 4

The total and partial density of states (TDOS and PDOS) of β-C₂S and Ba-doped C₂S. Dashed lines represent Fermi energy.

According to the coordination theory of crystal chemistry, the cations are filled in the [CaO₆] octahedron when r ^+/ r ⁻ = 0.414–0.732; the cations are filled in the [CaO₈] hexahedron when r ^+/ r ⁻ = 0.732–1.0. Due to r _Ca ^2+/ r _O ²⁻ = 0.75 and r _Ba ^2+/ r _O ²⁻ = 1.35/1.32 ≈ 1.0, β-C₂S can incorporate Ba²⁺ by substitution of Ca²⁺ in the [CaO₈] hexahedron instead of [CaO₆] octahedron, with the solid solution of general formula Ca_2−xBa_xSiO₄ [37,45]. The formation of coplanar structures of [Ca(Ba)O_x]^2x−2 polyhedra leads to the structures of the coplanar polyhedron change from spiral chains to three-dimensional network structures [46]. It is suggested that the hydraulic activity of Ba-doped β-C₂S is greatly improved with the formation of Ba–O–Si chains instead of Ca–O–Si chains. When β-C₂S contact with water, the Ca^2+/[CaO_x]^2x−2 polyhedra is dissolved, where OH⁻ and Si-OH are formed accordingly [40]. Due to the internal forces in the [CaO_x]^2x−2 are unbalanced, a component force points to the location with Ca²⁺ extracted, which accelerates the continuous dissolution of Ca²⁺ ions. In conclusion, the electron structure variation is related to the variation of charge exchange and atomic hybridization orbital in Ba-doped β-C₂S with different doping positions.

4 Conclusions

The following conclusions can be drawn based on the laboratory investigations:

Doping Ba²⁺ in β-C₂S can significantly promote the early hydration. According to the electronic structure and hydraulic reactivity results, the electron structure variation is related to the variation of charge exchange and atomic hybridization orbital in Ba-doped β-C₂S with different doping positions.
The hydration kinetics and electronic structure of β-C₂S can be established systematically and intuitively by the first principle calculation. Comparing the Ca²⁺ substitution in [CaO₆] or [CaO₈], the lattice deformation and hydraulic reactivity is more significant in Ba₂-C₂S and Ba₂₂-C₂S.
The crystallographic structure of β-C₂S can be activated by doping Ba atom and the crystal formation energy increases and the band gap between VBM and CBM become narrow in the activated β-C₂S crystallographic structure.

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Acknowledgments

The authors would like to appreciate the financial sponsored by Shanghai Sailing Program No. 20YF1431800 and National Natural Science Foundation of China (No.51872064).

Author contributions: Investigation, writing – original draft preparation, visualization, software: L. C.; Investigation, formal analysis: A. Z., L. C., D. Z.; Writing – review & editing: S. L., Z. Q.; Supervision: Z. W.
Conflict of interest: The authors declare no conflict of interest regarding the publication of this paper.

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Received: 2020-09-14

Accepted: 2020-09-30

Published Online: 2020-10-30

This work is licensed under the Creative Commons Attribution 4.0 International License.

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https://doi.org/10.1515/ntrev-2020-0082

Schlagwörter für diesen Artikel

crystallographic structural; electronic properties; dicalcium silicate

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BY 4.0

Hydration activity, crystal structural, and electronic properties studies of Ba-doped dicalcium silicate

Artikel

Abstract

Graphical abstract

Highlights

1 Introduction

2 Materials and methods

2.1 Synthesis of Ba-doped C2S

2.2 Characterization method

2.3 Molecular dynamics simulation

3 Results and analysis

3.1 Activation of Ba-doped β-C2S

3.2 Crystal structure and lattice parameters

3.3 Electronic structure of Ba-doped C2S

4 Conclusions

Acknowledgments

References

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2.1 Synthesis of Ba-doped C₂S

3.1 Activation of Ba-doped β-C₂S

3.3 Electronic structure of Ba-doped C₂S