Role of water in fracture of modified silicate glasses

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

Journal of the American Ceramic Society Pub Date : 2024-06-27 DOI:10.1111/jace.19959

Vasilii Maksimov, Rebecca S. Welch, Arron R. Potter, Jessica M. Rimsza, John C. Mauro, Collin J. Wilkinson

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引用次数: 0

Abstract

Decarbonizing the glass industry requires alternative melting technology, as current industrial melting practices rely heavily on fossil fuels. Hydrogen has been proposed as an alternative to carbon‐based fuels, but the ensuing consequences on the mechanical behavior of the glass remain to be clarified. A critical distinction between hydrogen and carbon‐based fuels is the increased generation of water during combustion, which raises the equilibrium solubility of water in the melt and alters the behavior of the resulting glass. A series of five silicate glasses with 80% silica and variable [Na2O]/([H2O] + [Na2O]) ratios were simulated using molecular dynamics to elucidate the effects of water on fracture. Several fracture toughness calculation methods were used in combination with atomistic fracture simulations to examine the effects of hydroxyl content on fracture behavior. This study reveals that the crack propagation pathway is a key metric to understanding fracture toughness. Notably, the fracture propagation path favors hydrogen sites over sodium sites, offering a possible explanation of the experimentally observed effects of water on fracture properties.

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水在改性硅酸盐玻璃断裂中的作用

玻璃工业的脱碳需要替代熔化技术，因为目前的工业熔化方法严重依赖化石燃料。氢气已被提议作为碳基燃料的替代品，但其对玻璃机械性能的影响仍有待澄清。氢燃料与碳基燃料的一个关键区别在于燃烧过程中会产生更多的水，从而提高了水在熔体中的平衡溶解度，并改变了玻璃的性能。为了阐明水对断裂的影响，我们使用分子动力学模拟了一系列五种硅酸盐玻璃，其中硅含量为 80%，[Na2O]/（[H2O] + [Na2O]）比率各不相同。结合原子断裂模拟使用了多种断裂韧性计算方法，以研究羟基含量对断裂行为的影响。这项研究揭示了裂纹扩展路径是了解断裂韧性的关键指标。值得注意的是，断裂扩展路径偏向于氢位点而非钠位点，这为实验观察到的水对断裂特性的影响提供了可能的解释。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.

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