Probing the exact form and doping preference of magnesium in ordinary Portland cement clinker phases: A study from experiments and DFT simulations
A systematic study was performed to learn the exact existence form and doping behaviors of magnesium in ordinary Portland cement (OPC) clinker. Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Zhao, Ruiqi [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2021transfer abstract |
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| Übergeordnetes Werk: |
Enthalten in: Phenolic compound identification in tomato fruit by UPLC-QTOF-MS - Wang, Haijing ELSEVIER, 2023, an international journal, Oxford |
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| Übergeordnetes Werk: |
volume:144 ; year:2021 ; pages:0 |
| Links: |
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| DOI / URN: |
10.1016/j.cemconres.2021.106420 |
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| 520 | |a A systematic study was performed to learn the exact existence form and doping behaviors of magnesium in ordinary Portland cement (OPC) clinker. Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist as periclase. Results from Rietveld refinement present a substitution preference in C3S and C3A over C2S. More in-depth analyses from density function theoretical simulations show that in C3S, C2S and C3A, the substitution occurs by replacing Ca while in C4AF, it probably occurs by substituting Fe and Ca ions. The large structure distortions and sharp increase in formation energies with increasing MgO determines its low solubility. This work provides a clear understanding of the existence states and the intrinsic mechanism governing doping behaviors of Mg, thus should be very important in guiding the synthesis of OPC clinker by utilizing high-Mg limestone. | ||
| 520 | |a A systematic study was performed to learn the exact existence form and doping behaviors of magnesium in ordinary Portland cement (OPC) clinker. Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist as periclase. Results from Rietveld refinement present a substitution preference in C3S and C3A over C2S. More in-depth analyses from density function theoretical simulations show that in C3S, C2S and C3A, the substitution occurs by replacing Ca while in C4AF, it probably occurs by substituting Fe and Ca ions. The large structure distortions and sharp increase in formation energies with increasing MgO determines its low solubility. This work provides a clear understanding of the existence states and the intrinsic mechanism governing doping behaviors of Mg, thus should be very important in guiding the synthesis of OPC clinker by utilizing high-Mg limestone. | ||
| 700 | 1 | |a Zhang, Li |4 oth | |
| 700 | 1 | |a Fan, Guangxin |4 oth | |
| 700 | 1 | |a Chen, Yang |4 oth | |
| 700 | 1 | |a Huang, Gailing |4 oth | |
| 700 | 1 | |a Zhang, Haibo |4 oth | |
| 700 | 1 | |a Zhu, Jianping |4 oth | |
| 700 | 1 | |a Guan, Xuemao |4 oth | |
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10.1016/j.cemconres.2021.106420 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001375.pica (DE-627)ELV053832752 (ELSEVIER)S0008-8846(21)00069-7 DE-627 ger DE-627 rakwb eng 660 VZ 48.00 bkl 58.34 bkl Zhao, Ruiqi verfasserin aut Probing the exact form and doping preference of magnesium in ordinary Portland cement clinker phases: A study from experiments and DFT simulations 2021transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A systematic study was performed to learn the exact existence form and doping behaviors of magnesium in ordinary Portland cement (OPC) clinker. Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist as periclase. Results from Rietveld refinement present a substitution preference in C3S and C3A over C2S. More in-depth analyses from density function theoretical simulations show that in C3S, C2S and C3A, the substitution occurs by replacing Ca while in C4AF, it probably occurs by substituting Fe and Ca ions. The large structure distortions and sharp increase in formation energies with increasing MgO determines its low solubility. This work provides a clear understanding of the existence states and the intrinsic mechanism governing doping behaviors of Mg, thus should be very important in guiding the synthesis of OPC clinker by utilizing high-Mg limestone. A systematic study was performed to learn the exact existence form and doping behaviors of magnesium in ordinary Portland cement (OPC) clinker. Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist as periclase. Results from Rietveld refinement present a substitution preference in C3S and C3A over C2S. More in-depth analyses from density function theoretical simulations show that in C3S, C2S and C3A, the substitution occurs by replacing Ca while in C4AF, it probably occurs by substituting Fe and Ca ions. The large structure distortions and sharp increase in formation energies with increasing MgO determines its low solubility. This work provides a clear understanding of the existence states and the intrinsic mechanism governing doping behaviors of Mg, thus should be very important in guiding the synthesis of OPC clinker by utilizing high-Mg limestone. Zhang, Li oth Fan, Guangxin oth Chen, Yang oth Huang, Gailing oth Zhang, Haibo oth Zhu, Jianping oth Guan, Xuemao oth Enthalten in Elsevier Wang, Haijing ELSEVIER Phenolic compound identification in tomato fruit by UPLC-QTOF-MS 2023 an international journal Oxford (DE-627)ELV010093303 volume:144 year:2021 pages:0 https://doi.org/10.1016/j.cemconres.2021.106420 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-FOR GBV_ILN_22 GBV_ILN_40 GBV_ILN_105 48.00 Land- und Forstwirtschaft: Allgemeines VZ 58.34 Lebensmitteltechnologie VZ AR 144 2021 0 |
| spelling |
10.1016/j.cemconres.2021.106420 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001375.pica (DE-627)ELV053832752 (ELSEVIER)S0008-8846(21)00069-7 DE-627 ger DE-627 rakwb eng 660 VZ 48.00 bkl 58.34 bkl Zhao, Ruiqi verfasserin aut Probing the exact form and doping preference of magnesium in ordinary Portland cement clinker phases: A study from experiments and DFT simulations 2021transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A systematic study was performed to learn the exact existence form and doping behaviors of magnesium in ordinary Portland cement (OPC) clinker. Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist as periclase. Results from Rietveld refinement present a substitution preference in C3S and C3A over C2S. More in-depth analyses from density function theoretical simulations show that in C3S, C2S and C3A, the substitution occurs by replacing Ca while in C4AF, it probably occurs by substituting Fe and Ca ions. The large structure distortions and sharp increase in formation energies with increasing MgO determines its low solubility. This work provides a clear understanding of the existence states and the intrinsic mechanism governing doping behaviors of Mg, thus should be very important in guiding the synthesis of OPC clinker by utilizing high-Mg limestone. A systematic study was performed to learn the exact existence form and doping behaviors of magnesium in ordinary Portland cement (OPC) clinker. Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist as periclase. Results from Rietveld refinement present a substitution preference in C3S and C3A over C2S. More in-depth analyses from density function theoretical simulations show that in C3S, C2S and C3A, the substitution occurs by replacing Ca while in C4AF, it probably occurs by substituting Fe and Ca ions. The large structure distortions and sharp increase in formation energies with increasing MgO determines its low solubility. This work provides a clear understanding of the existence states and the intrinsic mechanism governing doping behaviors of Mg, thus should be very important in guiding the synthesis of OPC clinker by utilizing high-Mg limestone. Zhang, Li oth Fan, Guangxin oth Chen, Yang oth Huang, Gailing oth Zhang, Haibo oth Zhu, Jianping oth Guan, Xuemao oth Enthalten in Elsevier Wang, Haijing ELSEVIER Phenolic compound identification in tomato fruit by UPLC-QTOF-MS 2023 an international journal Oxford (DE-627)ELV010093303 volume:144 year:2021 pages:0 https://doi.org/10.1016/j.cemconres.2021.106420 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-FOR GBV_ILN_22 GBV_ILN_40 GBV_ILN_105 48.00 Land- und Forstwirtschaft: Allgemeines VZ 58.34 Lebensmitteltechnologie VZ AR 144 2021 0 |
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10.1016/j.cemconres.2021.106420 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001375.pica (DE-627)ELV053832752 (ELSEVIER)S0008-8846(21)00069-7 DE-627 ger DE-627 rakwb eng 660 VZ 48.00 bkl 58.34 bkl Zhao, Ruiqi verfasserin aut Probing the exact form and doping preference of magnesium in ordinary Portland cement clinker phases: A study from experiments and DFT simulations 2021transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A systematic study was performed to learn the exact existence form and doping behaviors of magnesium in ordinary Portland cement (OPC) clinker. Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist as periclase. Results from Rietveld refinement present a substitution preference in C3S and C3A over C2S. More in-depth analyses from density function theoretical simulations show that in C3S, C2S and C3A, the substitution occurs by replacing Ca while in C4AF, it probably occurs by substituting Fe and Ca ions. The large structure distortions and sharp increase in formation energies with increasing MgO determines its low solubility. This work provides a clear understanding of the existence states and the intrinsic mechanism governing doping behaviors of Mg, thus should be very important in guiding the synthesis of OPC clinker by utilizing high-Mg limestone. A systematic study was performed to learn the exact existence form and doping behaviors of magnesium in ordinary Portland cement (OPC) clinker. Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist as periclase. Results from Rietveld refinement present a substitution preference in C3S and C3A over C2S. More in-depth analyses from density function theoretical simulations show that in C3S, C2S and C3A, the substitution occurs by replacing Ca while in C4AF, it probably occurs by substituting Fe and Ca ions. The large structure distortions and sharp increase in formation energies with increasing MgO determines its low solubility. This work provides a clear understanding of the existence states and the intrinsic mechanism governing doping behaviors of Mg, thus should be very important in guiding the synthesis of OPC clinker by utilizing high-Mg limestone. Zhang, Li oth Fan, Guangxin oth Chen, Yang oth Huang, Gailing oth Zhang, Haibo oth Zhu, Jianping oth Guan, Xuemao oth Enthalten in Elsevier Wang, Haijing ELSEVIER Phenolic compound identification in tomato fruit by UPLC-QTOF-MS 2023 an international journal Oxford (DE-627)ELV010093303 volume:144 year:2021 pages:0 https://doi.org/10.1016/j.cemconres.2021.106420 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-FOR GBV_ILN_22 GBV_ILN_40 GBV_ILN_105 48.00 Land- und Forstwirtschaft: Allgemeines VZ 58.34 Lebensmitteltechnologie VZ AR 144 2021 0 |
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10.1016/j.cemconres.2021.106420 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001375.pica (DE-627)ELV053832752 (ELSEVIER)S0008-8846(21)00069-7 DE-627 ger DE-627 rakwb eng 660 VZ 48.00 bkl 58.34 bkl Zhao, Ruiqi verfasserin aut Probing the exact form and doping preference of magnesium in ordinary Portland cement clinker phases: A study from experiments and DFT simulations 2021transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A systematic study was performed to learn the exact existence form and doping behaviors of magnesium in ordinary Portland cement (OPC) clinker. Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist as periclase. Results from Rietveld refinement present a substitution preference in C3S and C3A over C2S. More in-depth analyses from density function theoretical simulations show that in C3S, C2S and C3A, the substitution occurs by replacing Ca while in C4AF, it probably occurs by substituting Fe and Ca ions. The large structure distortions and sharp increase in formation energies with increasing MgO determines its low solubility. This work provides a clear understanding of the existence states and the intrinsic mechanism governing doping behaviors of Mg, thus should be very important in guiding the synthesis of OPC clinker by utilizing high-Mg limestone. A systematic study was performed to learn the exact existence form and doping behaviors of magnesium in ordinary Portland cement (OPC) clinker. Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist as periclase. Results from Rietveld refinement present a substitution preference in C3S and C3A over C2S. More in-depth analyses from density function theoretical simulations show that in C3S, C2S and C3A, the substitution occurs by replacing Ca while in C4AF, it probably occurs by substituting Fe and Ca ions. The large structure distortions and sharp increase in formation energies with increasing MgO determines its low solubility. This work provides a clear understanding of the existence states and the intrinsic mechanism governing doping behaviors of Mg, thus should be very important in guiding the synthesis of OPC clinker by utilizing high-Mg limestone. Zhang, Li oth Fan, Guangxin oth Chen, Yang oth Huang, Gailing oth Zhang, Haibo oth Zhu, Jianping oth Guan, Xuemao oth Enthalten in Elsevier Wang, Haijing ELSEVIER Phenolic compound identification in tomato fruit by UPLC-QTOF-MS 2023 an international journal Oxford (DE-627)ELV010093303 volume:144 year:2021 pages:0 https://doi.org/10.1016/j.cemconres.2021.106420 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-FOR GBV_ILN_22 GBV_ILN_40 GBV_ILN_105 48.00 Land- und Forstwirtschaft: Allgemeines VZ 58.34 Lebensmitteltechnologie VZ AR 144 2021 0 |
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10.1016/j.cemconres.2021.106420 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001375.pica (DE-627)ELV053832752 (ELSEVIER)S0008-8846(21)00069-7 DE-627 ger DE-627 rakwb eng 660 VZ 48.00 bkl 58.34 bkl Zhao, Ruiqi verfasserin aut Probing the exact form and doping preference of magnesium in ordinary Portland cement clinker phases: A study from experiments and DFT simulations 2021transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A systematic study was performed to learn the exact existence form and doping behaviors of magnesium in ordinary Portland cement (OPC) clinker. Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist as periclase. Results from Rietveld refinement present a substitution preference in C3S and C3A over C2S. More in-depth analyses from density function theoretical simulations show that in C3S, C2S and C3A, the substitution occurs by replacing Ca while in C4AF, it probably occurs by substituting Fe and Ca ions. The large structure distortions and sharp increase in formation energies with increasing MgO determines its low solubility. This work provides a clear understanding of the existence states and the intrinsic mechanism governing doping behaviors of Mg, thus should be very important in guiding the synthesis of OPC clinker by utilizing high-Mg limestone. A systematic study was performed to learn the exact existence form and doping behaviors of magnesium in ordinary Portland cement (OPC) clinker. Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist as periclase. Results from Rietveld refinement present a substitution preference in C3S and C3A over C2S. More in-depth analyses from density function theoretical simulations show that in C3S, C2S and C3A, the substitution occurs by replacing Ca while in C4AF, it probably occurs by substituting Fe and Ca ions. The large structure distortions and sharp increase in formation energies with increasing MgO determines its low solubility. This work provides a clear understanding of the existence states and the intrinsic mechanism governing doping behaviors of Mg, thus should be very important in guiding the synthesis of OPC clinker by utilizing high-Mg limestone. Zhang, Li oth Fan, Guangxin oth Chen, Yang oth Huang, Gailing oth Zhang, Haibo oth Zhu, Jianping oth Guan, Xuemao oth Enthalten in Elsevier Wang, Haijing ELSEVIER Phenolic compound identification in tomato fruit by UPLC-QTOF-MS 2023 an international journal Oxford (DE-627)ELV010093303 volume:144 year:2021 pages:0 https://doi.org/10.1016/j.cemconres.2021.106420 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-FOR GBV_ILN_22 GBV_ILN_40 GBV_ILN_105 48.00 Land- und Forstwirtschaft: Allgemeines VZ 58.34 Lebensmitteltechnologie VZ AR 144 2021 0 |
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Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist as periclase. Results from Rietveld refinement present a substitution preference in C3S and C3A over C2S. More in-depth analyses from density function theoretical simulations show that in C3S, C2S and C3A, the substitution occurs by replacing Ca while in C4AF, it probably occurs by substituting Fe and Ca ions. The large structure distortions and sharp increase in formation energies with increasing MgO determines its low solubility. 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probing the exact form and doping preference of magnesium in ordinary portland cement clinker phases: a study from experiments and dft simulations |
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Probing the exact form and doping preference of magnesium in ordinary Portland cement clinker phases: A study from experiments and DFT simulations |
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A systematic study was performed to learn the exact existence form and doping behaviors of magnesium in ordinary Portland cement (OPC) clinker. Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist as periclase. Results from Rietveld refinement present a substitution preference in C3S and C3A over C2S. More in-depth analyses from density function theoretical simulations show that in C3S, C2S and C3A, the substitution occurs by replacing Ca while in C4AF, it probably occurs by substituting Fe and Ca ions. The large structure distortions and sharp increase in formation energies with increasing MgO determines its low solubility. This work provides a clear understanding of the existence states and the intrinsic mechanism governing doping behaviors of Mg, thus should be very important in guiding the synthesis of OPC clinker by utilizing high-Mg limestone. |
| abstractGer |
A systematic study was performed to learn the exact existence form and doping behaviors of magnesium in ordinary Portland cement (OPC) clinker. Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist as periclase. Results from Rietveld refinement present a substitution preference in C3S and C3A over C2S. More in-depth analyses from density function theoretical simulations show that in C3S, C2S and C3A, the substitution occurs by replacing Ca while in C4AF, it probably occurs by substituting Fe and Ca ions. The large structure distortions and sharp increase in formation energies with increasing MgO determines its low solubility. This work provides a clear understanding of the existence states and the intrinsic mechanism governing doping behaviors of Mg, thus should be very important in guiding the synthesis of OPC clinker by utilizing high-Mg limestone. |
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A systematic study was performed to learn the exact existence form and doping behaviors of magnesium in ordinary Portland cement (OPC) clinker. Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist as periclase. Results from Rietveld refinement present a substitution preference in C3S and C3A over C2S. More in-depth analyses from density function theoretical simulations show that in C3S, C2S and C3A, the substitution occurs by replacing Ca while in C4AF, it probably occurs by substituting Fe and Ca ions. The large structure distortions and sharp increase in formation energies with increasing MgO determines its low solubility. This work provides a clear understanding of the existence states and the intrinsic mechanism governing doping behaviors of Mg, thus should be very important in guiding the synthesis of OPC clinker by utilizing high-Mg limestone. |
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Probing the exact form and doping preference of magnesium in ordinary Portland cement clinker phases: A study from experiments and DFT simulations |
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