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

中文翻译：

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Ba掺杂硅酸二钙的水合活性、晶体结构和电子性质研究

摘要 高贝利特水泥具有能耗低、CO2排放低、耐久性能优良等优点，具有广泛的应用潜力。由于早期低水化速率和强度发展，β-硅酸二钙（β-C2S）晶体结构的活化对于提高高贝利特水泥的早期强度至关重要。在本研究中，β-C2S 相通过将 Ba2+ 离子溶解到晶格中来活化，以提高水合速率。不同于传统的热力学和动力学理论分析方法，应用第一原理和密度泛函理论研究了Ba2+离子对β-C2S活化的影响，特别是对晶体结构、晶格参数和电子结构变化的影响。β-C2S 的晶体结构可以通过掺杂 Ba 原子而被激活，在激活的 β-C2S 晶体结构中，晶体形成能增加，VBM 和 CBM 之间的带隙变窄。比较 [CaO6] 或 [CaO8] 中的 Ca2+ 取代，Ba2-C2S 和 Ba22-C2S 中的晶格变形和水力反应性更显着。第一原理和密度泛函理论解释了活化晶体结构的电子结构变化，为有目的的材料结构设计提供了理论基础。图形概要 Ba2-C2S和Ba22-C2S的晶格变形和水力反应性更显着。第一原理和密度泛函理论解释了活化晶体结构的电子结构变化，为有目的的材料结构设计提供了理论基础。图形概要 Ba2-C2S和Ba22-C2S的晶格变形和水力反应性更显着。第一原理和密度泛函理论解释了活化晶体结构的电子结构变化，为有目的的材料结构设计提供了理论基础。图形概要