Fe/Al比对Ca2AlxFe2−xO5电子结构和力学性能的影响

IF 3.5 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of the American Ceramic Society Pub Date : 2025-03-31 DOI:10.1111/jace.20533

Neng Li, Tingting He, Zhongyong Zhang, Junhao Shuai, Deyong Zhou, Jiayu Yue, Xiao Zhi, Jiayuan Ye, Fujie Jia, Fazhou Wang

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引用次数: 0

摘要

Ca2AlxFe2−xO5是高铁低钙（高铁氧体水泥）水泥的关键成分，在桥梁、海洋工程等恶劣环境中有着广泛的应用。了解Ca2AlxFe2−xO5的力学性能对于评估C4AF在实际场景中的强度和耐久性至关重要，这对于确保工程结构的质量和安全至关重要。Fe/Al摩尔比直接影响Ca2AlxFe2−xO5的微观结构和力学行为，但对Ca2AlxFe2−xO5系列固溶体力学性能的实验研究很少。本研究采用第一性原理计算方法研究了Ca2Al2O5、Ca2Fe0.5Al1.5O5、C4AF-I、Ca2Fe1.5Al0.5O5和Ca2Fe2O5五种固溶体的电子结构、键合和力学性能。结果表明，较高的Fe/Al固溶体比例会对Ca2AlxFe2−xO5固溶体的强度和刚度产生不利影响。研究结果为设计以低钙高铁水泥为主要成分的高强海上混凝土工程提供了理论基础。

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Effect of Fe/Al ratio on electronic structure and mechanical properties of Ca2AlxFe2−xO5

Ca₂Al_xFe₂₋_xO₅ is a key constituent of high-iron, low-calcium (high ferrite cement) cement, which has broad applications in bridges, marine engineering, and other harsh environments. It is crucial to understand the mechanical properties of Ca₂Al_xFe₂₋_xO₅ for assessing the strength and durability of C₄AF in real-world scenarios, which are vital for ensuring the quality and safety of engineering structures. The Fe/Al molar ratio directly influences the microstructure and mechanical behavior of Ca₂Al_xFe₂₋_xO₅, but the mechanical properties of Ca₂Al_xFe₂₋_xO₅ series solid solutions are scarcely investigated experimentally. In this work, first-principles calculations were employed to examine the electronic structure, bonding, and mechanical properties of five solid solutions, specifically Ca₂Al₂O₅, Ca₂Fe_0.5Al_1.5O₅, C₄AF-I, Ca₂Fe_1.5Al_0.5O₅, and Ca₂Fe₂O₅, were investigated in this study. It was found that a high ratio of Fe/Al solid solution can negatively impact the strength and stiffness of Ca₂Al_xFe₂₋_xO₅ solid solution. These results provide a theoretical foundation for designing high-strength offshore concrete engineering that uses low-calcium, high-iron cement as its primary component.

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来源期刊

Journal of the American Ceramic Society 工程技术-材料科学：硅酸盐

CiteScore

7.50

自引率

7.70%

发文量

590

审稿时长

2.1 months

期刊介绍： The Journal of the American Ceramic Society contains records of original research that provide insight into or describe the science of ceramic and glass materials and composites based on ceramics and glasses. These papers include reports on discovery, characterization, and analysis of new inorganic, non-metallic materials; synthesis methods; phase relationships; processing approaches; microstructure-property relationships; and functionalities. Of great interest are works that support understanding founded on fundamental principles using experimental, theoretical, or computational methods or combinations of those approaches. All the published papers must be of enduring value and relevant to the science of ceramics and glasses or composites based on those materials. Papers on fundamental ceramic and glass science are welcome including those in the following areas: Enabling materials for grand challenges[...] Materials design, selection, synthesis and processing methods[...] Characterization of compositions, structures, defects, and properties along with new methods [...] Mechanisms, Theory, Modeling, and Simulation[...] JACerS accepts submissions of full-length Articles reporting original research, in-depth Feature Articles, Reviews of the state-of-the-art with compelling analysis, and Rapid Communications which are short papers with sufficient novelty or impact to justify swift publication.