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Aluminum-Induced Interfacial Strengthening in Calcium Silicate Hydrates: Structure, Bonding, and Mechanical Properties
ACS Sustainable Chemistry & Engineering ( IF 7.1 ) Pub Date : 2020-01-17 , DOI: 10.1021/acssuschemeng.9b04862 Qi Zheng 1 , Jinyang Jiang 1 , Jin Yu 1 , Xinle Li 2 , Shaofan Li 3
ACS Sustainable Chemistry & Engineering ( IF 7.1 ) Pub Date : 2020-01-17 , DOI: 10.1021/acssuschemeng.9b04862 Qi Zheng 1 , Jinyang Jiang 1 , Jin Yu 1 , Xinle Li 2 , Shaofan Li 3
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Calcium aluminosilicate hydrate has attracted significant interests, because of its low carbon footprint, while basic questions persist concerning its molecular-level properties. In this work, the material chemistry of C-A-S-H is systematically investigated, and its micro-structure at atomic scale is reexamined based on first-principles modeling and simulation. We find that the cross-link between interlayers is crucial for mechanical strengths, which is responsible for ∼36.2% enhancement of the bulk modulus and ∼10.0% of shear modulus. Anomalous C-A-S-H exhibits zeolitic features with interatomic Al–O–Si bonding. With the reversible structural transformation and other physical incentives, C-A-S-H can be categorized into soft porous crystals. Aluminum substitution induces interfacial strengthening in calcium silicate hydrates by raising tensile and compressive strength by ∼76.1 and ∼16.9%, respectively. Uncovering these reinforcement mechanisms, including the interlayer strengthening, provides theoretical underpinnings for future design for green cement with ultrahigh performance.
中文翻译：
铝诱导的硅酸钙水合物中的界面增强：结构，键合和机械性能
铝硅酸钙水合物因其碳足迹低而引起了广泛的兴趣，而有关其分子水平性质的基本问题仍然存在。在这项工作中，对CASH的材料化学进行了系统的研究，并基于第一性原理建模和仿真，重新检查了CASH的原子级微观结构。我们发现，中间层之间的交联对于机械强度至关重要，这是使体积模量提高约36.2％，剪切模量提高约10.0％的原因。异常的CASH表现为具有Al-O-Si原子间键合的沸石特征。通过可逆的结构转变和其他物理诱因，CASH可以分类为软质多孔晶体。铝取代通过将抗张强度和抗压强度分别提高〜76.1和〜16.9％来诱导硅酸钙水合物的界面增强。发现包括层间加固在内的这些加固机制，为未来超高性能绿色水泥的设计提供了理论基础。
更新日期：2020-01-17
中文翻译：
铝诱导的硅酸钙水合物中的界面增强：结构，键合和机械性能
铝硅酸钙水合物因其碳足迹低而引起了广泛的兴趣，而有关其分子水平性质的基本问题仍然存在。在这项工作中，对CASH的材料化学进行了系统的研究，并基于第一性原理建模和仿真，重新检查了CASH的原子级微观结构。我们发现，中间层之间的交联对于机械强度至关重要，这是使体积模量提高约36.2％，剪切模量提高约10.0％的原因。异常的CASH表现为具有Al-O-Si原子间键合的沸石特征。通过可逆的结构转变和其他物理诱因，CASH可以分类为软质多孔晶体。铝取代通过将抗张强度和抗压强度分别提高〜76.1和〜16.9％来诱导硅酸钙水合物的界面增强。发现包括层间加固在内的这些加固机制，为未来超高性能绿色水泥的设计提供了理论基础。
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