Unlocking a positive correlated descriptor of Young's modulus in silicate glasses using quantitative structure–property relationship analysis

IF 3.8 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of the American Ceramic Society Pub Date : 2025-05-23 DOI:10.1111/jace.20691

Ziyu Zhao, Ming Zhao, Yudong Lang, Xin Liu, Yang Chen, Qian Zhao

引用次数: 0

Abstract

Quantitative structure–property relationship (QSPR) analysis presents a promising approach to correlate the properties of glass with its composition. Herein, we performed QSPR analysis on eight different silicate glass systems based on structural models generated from molecular dynamics simulations, yielding insights into the Young's modulus of glass. Based on carefully chosen structural and energetic features, a new descriptor based on formation energy was found to have strong positive correlations with Young's modulus (R² > .9) among various silicate glass systems. These general correlations were also verified by two other silicate glass systems from experiments. Finally, we developed a novel approach to predict the modulus of an unknown silicate glass system based on this new QSPR descriptor. The work presented here sheds light on the modulus-strengthening mechanisms and composition design of silicate glasses.

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利用定量结构-性能关系分析解锁硅酸盐玻璃杨氏模量的正相关描述符

定量结构-性能关系（QSPR）分析是一种很有前途的将玻璃的性能与其成分联系起来的方法。在此，我们基于分子动力学模拟生成的结构模型对8种不同的硅酸盐玻璃体系进行了QSPR分析，从而深入了解了玻璃的杨氏模量。基于精心选择的结构和能量特征，发现基于地层能量的新描述子与杨氏模量(R2 >；.9)在各种硅酸盐玻璃体系之间。另外两种硅酸盐玻璃体系也从实验中证实了这些一般相关性。最后，我们开发了一种新的方法来预测基于这种新的QSPR描述符的未知硅酸盐玻璃体系的模量。本文介绍的工作揭示了硅酸盐玻璃的模量增强机制和成分设计。

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.