硅酸盐学报

水化铝硅酸钙织构模型与跨尺度力学性能演化机理

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周傲 ¹ , 卓靖博 ¹ , 余泽川 ² , 王振宇 ² , 刘铁军 ¹

硅酸盐学报 | 水泥基材料基因与智能设计专题—研究论文 2026,54(3): 922-934

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硅酸盐学报 |水泥基材料基因与智能设计专题—研究论文 2026 , 54 (3) : 922 -934

水化铝硅酸钙织构模型与跨尺度力学性能演化机理

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周傲¹, 卓靖博¹, 余泽川², 王振宇², 刘铁军¹

作者信息

^1．广东省土木工程智能韧性结构重点实验室，哈尔滨工业大学（深圳），广东深圳 518055

^2．武汉理工大学土木工程与建筑学院，湖北武汉 430070

通讯作者:

刘铁军（1976—），男，博士，教授。

作者简介:

周傲（1991—），男，博士，教授。

Textural Modeling and Multiscale Mechanical Evolution Mechanisms of Calcium Aluminate Silicate Hydrate

Ao ZHOU¹, Jingbo ZHUO¹, Zechuan YU², Zhenyu WANG², Tiejun LIU¹

Affiliations

^1.Guangdong Provincial Key Laboratory of Intelligent and Resilient Structures for Civil Engineering, Harbin Institute of Technology, Shenzhen 518055, Guangdong, China

^2.School of Civil Engineering and Architecture, Wuhan University of Technology, Wuhan 430070, HUbei, China

Corresponding Author:

LIU Tiejun (1976-), male, Ph.D., Professor. E-mail: liutiejun@hit.edu.cn

ZHOU Ao (1991-), male, Ph.D., Professor. E-mail: zhouao@hit.edu.cn

出版时间: 2026-03-20 doi: 10.14062/j.issn.0454-5648.20250724

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摘要

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水化铝硅酸钙（CASH）是铝掺杂水泥体系的主要黏结相，其纳米尺度的本征力学性能从根本上决定了宏观水泥基材料的性能上限，理解跨尺度构效关系有助于设计CASH性能提升策略。本工作旨在提出CASH由单晶到多晶的织构建模方法，阐明多尺度结构演化、Ca/Si与Al/Si耦合作用及多态水对CASH物理与力学性能的影响。开发了一种将粗粒化模型映射为全原子模型的跨尺度算法，由随机取向的CASH颗粒组成，展现出与实验一致的结构特征。分子动力学模拟表明，结构均质化是CASH由纳米尺度各向异性向亚微米尺度各向同性演化的根本机制。CASH亚微米结构在Ca/Si为1.50、Al/Si为0.10时力学性能最优，进一步提高Ca/Si会因桥联Si—O键减少而降低强度，而增加Al/Si对硅链连接和骨架影响有限。CASH的内聚力依赖颗粒间的接触，湿度作用下晶界区域的吸附水转变为自由水，削弱颗粒间内聚力，使强度降低超40.80%。在原子尺度上促进了对CASH亚微米多晶结构与力学行为的认识，有助于开发可持续、长寿命的水泥基材料。

关键词

水化铝硅酸钙 / 织构模型 / 多尺度 / 力学性能 / 分子动力学

Abstract

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Introduction

Calcium aluminate silicate hydrate (CASH) is a principal binding phase in Al-doped cement systems, with the upper limits of macroscopic cementitious performance ultimately determined by its intrinsic nanoscale mechanical properties. Understanding the multiscale structure-property relationships is essential for guiding the design of improved CASH performance.The unclear submicron structure of CASH as a critical bridge between nanoscale behavior and macroscopic properties hinders the understanding of the evolution of multiscale mechanical properties. This study was to develop a CASH texture model from single crystals to polycrystals and to reveal the impacts of coupled Ca/Si and Al/Si ratios and water states on its physical and mechanical properties.

Methods

An upscaling algorithm was developed to remap coarse-grained models to all-atom models, overcoming barriers in constructing submicron textural structures, bridging experimental observations and molecular simulations, and providing some insights into CASH. This approach could enable the exploration of emergent cement phenomena in scales up to 100 nanometers with millions of atoms, offering a realistic representation of CASH pore structure, packing density, water content and state, as well as surface roughness. The resulting submicron-sized CASH was composed of randomly packed nanostructural units, reproducing structural features that were consistent with experimental observations. Molecular dynamics simulations were employed to reveal the multiscale structural evolution, the coupled effects of Ca/Si ratio and Al/Si ratio as well as the influence of multiple water states on the physical and mechanical properties of CASH.

Results and discussion

The results indicate that a structural homogenization serves as a fundamental mechanism driving the transition of CASH from nanoscale anisotropy to submicron isotropy, with a disordered packing mitigating the interlayer fragility of single crystal CASH. When the Al/Si ratio increases from 0.05 to 0.10, Al-O bonds facilitate silicate chain polymerization, resulting in an enhancement of 15.40% in tensile strength. The submicron-sized CASH structure achieves an optimal mechanical performance at a Ca/Si ratio of 1.50 and an Al/Si ratio of 0.10. Further increasing the Ca/Si ratio leads to a reduction in strength due to a decrease in bridging Si-O bonds, whereas increasing the Al/Si ratio exerts an limited influence on the chain connectivity and framework stability. The cohesion of CASH is governed by intergranular contacts, and adsorbed water in the grain boundary regions is released as free water under humid conditions, significantly weakening cohesion and reducing strength by 40.80%.

Conclusions

In this study, an upscaling algorithm was developed to overcome barriers in constructing CASH textural models. Molecular dynamics simulations were employed to elucidate the multiscale structural evolution, Ca/Si and Al/Si coupling, and water governing the physical and mechanical properties of CASH. The findings could advance the atomic scale understanding of the submicron polycrystalline structure and mechanical behavior of CASH, paving a way for the design of more sustainable and durable cementitious composites.

Key words

calcium aluminate silicate hydrate / textural modeling / multiscale / mechanical properties / molecular dynamics

引用本文

周傲, 卓靖博, 余泽川, 王振宇, 刘铁军. 水化铝硅酸钙织构模型与跨尺度力学性能演化机理. 硅酸盐学报, 2026 , 54 (3) : 922 -934 . DOI: 10.14062/j.issn.0454-5648.20250724

Ao ZHOU, Jingbo ZHUO, Zechuan YU, Zhenyu WANG, Tiejun LIU. Textural Modeling and Multiscale Mechanical Evolution Mechanisms of Calcium Aluminate Silicate Hydrate[J]. Journal of the Chinese Ceramic Society, 2026 , 54 (3) : 922 -934 . DOI: 10.14062/j.issn.0454-5648.20250724

基金

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国家杰出青年科学基金(52025081)
国家自然科学基金面上项目(52379121)
深圳市科技计划(RCYX20231211090319018)

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2026年第54卷第3期

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文章信息

doi: 10.14062/j.issn.0454-5648.20250724

接收时间：2025-09-29
首发时间：2026-10-27
出版时间：2026-03-20

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出版历史

收稿日期：2025-09-29
修回日期：2025-11-09

基金

国家杰出青年科学基金(52025081)

国家自然科学基金面上项目(52379121)

深圳市科技计划(RCYX20231211090319018)

作者信息

^1．广东省土木工程智能韧性结构重点实验室，哈尔滨工业大学（深圳），广东深圳 518055

^2．武汉理工大学土木工程与建筑学院，湖北武汉 430070

通讯作者:

刘铁军（1976—），男，博士，教授。

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https://castjournals.cast.org.cn/joweb/gsyxb/CN/10.14062/j.issn.0454-5648.20250724

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2种不同金属材料的力学参数

科 Family	属数 Number of genus	种数 Number of species	占总种数比例 Percentage of total species (%)	属 Genus	种数 Number of species	占总种数比例 Percentage of total species (%)
鹅膏菌科Amanitaceae	2	11	5.26	鹅膏菌属 Amanita	10	4.78
小菇科 Mycenaceae	2	12	5.74	丝盖伞属 Inocybe	5	2.39
多孔菌科 Polyporaceae	8	14	6.70	蜡蘑属 Laccaria	5	2.39
红菇科 Russulaceae	3	23	11.00	小皮伞属 Marasmius	6	2.87
				小菇属 Mycena	11	5.26
				光柄菇属 Pluteus	5	2.39
				红菇属 Russula	17	8.13
				栓菌属 Trametes	5	2.39

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