Abstract We provide here a full analysis of the ground state properties of Tricalcium silicate Ca3SiO5 (C3S) by means of density functional theory. Elastic behaviour of C3S was characterized by considering the stable phase and anisotropy of this material. Moreover, the electronic structure is determined in order to get an insight into the reaction mechanism of C3S. Local density of states (LDOS) of valence band maximum (VBM) and conduction band minimum (CBM) are analysed to characterize reactive sites of C3S. Two oxygen atom-types were distinguished from the charge density of the system. LDOS of VBM is highly localized explaining the observed high reactivity of C3S under electrophilic attacks (e.g. H+). In addition, reactive sites under electrophilic attacks are noticed to be only around some specific oxygen atoms. In contrast, the analysis of LDOS for CBM suggests that some calcium atoms are responsible for undergoing reaction with anions such as hydroxide ion.

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了解为什么 Alite 负责波特兰水泥的主要机械特性

摘要 我们在此通过密度泛函理论对硅酸三钙 Ca3SiO5 (C3S) 的基态性质进行了全面分析。C3S 的弹性行为通过考虑该材料的稳定相和各向异性来表征。此外，还确定了电子结构，以便深入了解 C3S 的反应机理。分析了价带最大值 (VBM) 和导带最小值 (CBM) 的局部状态密度 (LDOS) 以表征 C3S 的反应位点。根据系统的电荷密度区分了两种氧原子类型。VBM 的 LDOS 是高度局部化的，这解释了在亲电攻击（例如 H+）下观察到的 C3S 的高反应性。此外，亲电攻击下的反应位点仅在一些特定的氧原子周围。相比之下，