Study of uniaxial tensile properties of calcium silicate hydrate with different defect structures

Journal Information

J. Hefei Univ. Tech. (Nat. Sci.), Jun. 2026, Vol. 49 No. 6: 830-836

DOI: 10.3969/j.issn.1003-5060.2026.06.016

Authors

ZHU Haowen $ ^{1} $, DING Zhaodong $ ^{1} $, LIANG Junsong $ ^{2} $, ZHOU Zelin $ ^{2} $

(1. School of Civil and Hydraulic Engineering, Hefei University of Technology, Hefei 230009, China; 2. China 19th Metallurgical Group Co., Ltd., Chengdu 610031, China)

Abstract and Keywords

Abstract: Concrete, as a fundamental building material, largely owes its mechanical properties to the performance of calcium silicate hydrate(C-S-H), the principal product of cement hydration. Building upon the structure of anhydrous tobermorite proposed by Hamid, this study constructed C-S-H models with varying defect structures by randomly removing bridging tetrahedra(BT) and paired tetrahedra(PT) from the silicate chains. Subsequently, expanded cell models of C-S-H with different calcium-to-silicate ratios were developed based on these models. The tensile properties of C-S-H under different defect structures were obtained through optimization of geometric structures and molecular dynamics simulations, with a comparative analysis of tensile strength in three distinct directions. The results demonstrate that different types of defects have a significant impact on the mechanical properties of C-S-H, providing valuable insights for the development of more precise molecular models of C-S-H.

Keywords: calcium silicate hydrate(C-S-H); defects; molecular dynamics; mechanical properties

作者信息

朱皓文 $ ^{1} $，丁兆东 $ ^{1} $，梁俊松 $ ^{2} $，周泽林 $ ^{2} $

(1. 合肥工业大学土木与水利工程学院，安徽合肥 230009；2. 中国十九冶集团有限公司，四川成都 610031)

摘要和关键词

摘要: 混凝土作为一种核心建筑材料,其力学性能很大程度上取决于水泥水化产物中水化硅酸钙(C-S-H)的性能。文章基于Hamid提出的无水托贝莫来石结构,通过随机去除硅链中的桥接硅四面体(bridging tetrahedra,BT)和配对硅四面体(paired tetrahedra,PT),构建了具有不同缺陷结构的C-S-H模型。采用此类模型进一步构建了不同钙硅摩尔比的C-S-H扩胞模型,通过几何结构的优化和分子动力学模拟获得不同缺陷结构下C-S-H的拉伸性能,并对3种不同方向上的抗拉性能进行比较。结果表明,不同的缺陷类型对C-S-H的力学性能具有一定程度的影响,为构建更精确的C-S-H分子模型提供了参考。

关键词: 水化硅酸钙；缺陷；分子动力学；力学性能

Funding

国家自然科学基金资助项目（52278302）；中国中冶非钢领域重大研发资助项目（中冶科技 $$ 2023 $$ 5号）

合肥工业大学学报(自然科学版)

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