Silica‐water interaction plays an essential role for the mechanical strength and chemical durability of alkali‐doped‐silicate glasses. A comprehensive study of single and mixed alkali‐silicate glasses with 30% molar content of Li₂O, Na₂O, and K₂O, and half‐half mixture of Li₂O–Na₂O, Li₂O–K₂O, and Na₂O–K₂O in hydrated models is carried out using density functional theory methods. Information on atomic geometry, electronic structure, interatomic bonding, partial charge distribution, mechanical, and optical properties are obtained and compared. It confirms that water in the solvated and confined bulk models can be either dissociated or remains as H₂O molecule depending on the distribution and specific alkali elements. A quantum mechanical metric, the total bond order density is used to unravel the atomistic origin of the internal cohesion and strength of glasses in different environments. In particular, we show that the mechanical strength of bulk alkali‐silicate glasses is enhanced by hydration with some evidence that mixing of alkali ions tends to degrade the strength of the hydrated glasses. These results are discussed in the context of experimental observations and a few existing simulations using classical molecular dynamics.

中文翻译：

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了解单一和混合大块碱金属硅酸盐玻璃中水化作用的原子起源

二氧化硅与水的相互作用对于碱掺杂硅酸盐玻璃的机械强度和化学耐久性起着至关重要的作用。对Li ₂ O，Na ₂ O和K ₂ O的摩尔含量为30％的单一和混合碱金属硅酸盐玻璃以及Li ₂ O–Na ₂ O，Li ₂ O–K _2的一半半混合物进行了全面研究O和Na ₂ O–K ₂水合模型中的O使用密度泛函理论方法进行。获得并比较了有关原子几何，电子结构，原子间键合，部分电荷分布，机械和光学性质的信息。它确认了溶剂化和密闭模型中的水可以解离或保留为H _2。O分子取决于分布和特定的碱金属元素。一种量子力学度量，即总键序密度，用于揭示玻璃在不同环境中的内聚力和强度的原子起源。特别是，我们证明了水合可增强块状碱金属硅酸盐玻璃的机械强度，并且有一些证据表明，碱金属离子的混合会降低水合玻璃的强度。这些结果将在实验观察和使用经典分子动力学的一些现有模拟的背景下进行讨论。