{"title":"铝、铁）闪长岩固溶体的性质：实验、原子模拟和热力学建模","authors":"Haoxuan Zhong, Lu Yang, Fazhou Wang","doi":"10.1016/j.cemconres.2024.107556","DOIUrl":null,"url":null,"abstract":"<div><p>Ettringite (AFt) is critical to the durability and strength development of cement, and its structure and performance can be affected by the presence of chemical substitutions as well. Fe is one of the major constituents of cement, and its effect on the properties of AFt needs to be further understood. Combined density functional theory (DFT) with thermodynamics modeling, the crystal properties of Fe-bearing AFt, thermodynamic stability, and mechanical properties were illustrated in this study. The results showed that Fe is preferred to incorporate into AFt for the Fe/(Al + Fe) molar ratio of AFt <20 %, and the incorporated Fe is sensitive to the pH values. Thermodynamics modeling results indicated that low Fe-bearing AFt is preferentially formed and equilibrated during C<sub>4</sub>AF hydration. Fe-doped AFt improves the elastic isotropy, where the elastic properties in [001] direction are lowered and enhanced in the <strong><em>xy</em></strong> plane. This study illustrated the physicochemical properties of Fe-bearing AFt, providing theoretical support for the utilization of sustainable ferrite-rich cements.</p></div>","PeriodicalId":266,"journal":{"name":"Cement and Concrete Research","volume":null,"pages":null},"PeriodicalIF":10.9000,"publicationDate":"2024-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Properties of (Al, Fe)-ettringite solid solution: Experiment, atomic simulation, and thermodynamics modeling\",\"authors\":\"Haoxuan Zhong, Lu Yang, Fazhou Wang\",\"doi\":\"10.1016/j.cemconres.2024.107556\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Ettringite (AFt) is critical to the durability and strength development of cement, and its structure and performance can be affected by the presence of chemical substitutions as well. Fe is one of the major constituents of cement, and its effect on the properties of AFt needs to be further understood. Combined density functional theory (DFT) with thermodynamics modeling, the crystal properties of Fe-bearing AFt, thermodynamic stability, and mechanical properties were illustrated in this study. The results showed that Fe is preferred to incorporate into AFt for the Fe/(Al + Fe) molar ratio of AFt <20 %, and the incorporated Fe is sensitive to the pH values. Thermodynamics modeling results indicated that low Fe-bearing AFt is preferentially formed and equilibrated during C<sub>4</sub>AF hydration. Fe-doped AFt improves the elastic isotropy, where the elastic properties in [001] direction are lowered and enhanced in the <strong><em>xy</em></strong> plane. This study illustrated the physicochemical properties of Fe-bearing AFt, providing theoretical support for the utilization of sustainable ferrite-rich cements.</p></div>\",\"PeriodicalId\":266,\"journal\":{\"name\":\"Cement and Concrete Research\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":10.9000,\"publicationDate\":\"2024-05-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Cement and Concrete Research\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0008884624001376\",\"RegionNum\":1,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CONSTRUCTION & BUILDING TECHNOLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Cement and Concrete Research","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0008884624001376","RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CONSTRUCTION & BUILDING TECHNOLOGY","Score":null,"Total":0}
Properties of (Al, Fe)-ettringite solid solution: Experiment, atomic simulation, and thermodynamics modeling
Ettringite (AFt) is critical to the durability and strength development of cement, and its structure and performance can be affected by the presence of chemical substitutions as well. Fe is one of the major constituents of cement, and its effect on the properties of AFt needs to be further understood. Combined density functional theory (DFT) with thermodynamics modeling, the crystal properties of Fe-bearing AFt, thermodynamic stability, and mechanical properties were illustrated in this study. The results showed that Fe is preferred to incorporate into AFt for the Fe/(Al + Fe) molar ratio of AFt <20 %, and the incorporated Fe is sensitive to the pH values. Thermodynamics modeling results indicated that low Fe-bearing AFt is preferentially formed and equilibrated during C4AF hydration. Fe-doped AFt improves the elastic isotropy, where the elastic properties in [001] direction are lowered and enhanced in the xy plane. This study illustrated the physicochemical properties of Fe-bearing AFt, providing theoretical support for the utilization of sustainable ferrite-rich cements.
期刊介绍：
Cement and Concrete Research is dedicated to publishing top-notch research on the materials science and engineering of cement, cement composites, mortars, concrete, and related materials incorporating cement or other mineral binders. The journal prioritizes reporting significant findings in research on the properties and performance of cementitious materials. It also covers novel experimental techniques, the latest analytical and modeling methods, examination and diagnosis of actual cement and concrete structures, and the exploration of potential improvements in materials.
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