State Diagram of the ZrO2–SiO2–Al2O3 System with Visualization by Computer 3D-Model and Calculation Using the NUCLEA Database

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2023-10-07 DOI:10.1134/S0012501623600079

V. P. Vorob’eva, A. E. Zelenaya, V. I. Lutsyk, V. A. Vorozhtcov, V. I. Almjashev, V. L. Stolyarova

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Abstract

A computer 3D-model was presented for the isobaric phase diagram of the ZrO₂–SiO₂–Al₂O₃ system with the formation of the ZrSiO₄ and Al₆Si₂O₁₃ compounds. Its geometric structure was derived through the sequential construction of a scheme of phase reactions, including all polymorphic transitions in the subsolidus and the rearrangement of the interaction of binary compounds, as well as zirconium and aluminum oxides; its transformation into a scheme of uni- and invariant states in the tabular and graphical (3D) forms; and the construction of a prototype and its transformation into a spatial model of the phase diagram of the real ZrO₂–SiO₂–Al₂O₃ system. Features of the iso- and polythermal sections of the phase diagram of the considered system, which were calculated using the thermodynamic NUCLEA database, were discussed in comparison with the sections of the obtained 3D-model.

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ZrO2–SiO2–Al2O3系统的状态图，通过计算机三维模型进行可视化，并使用核能数据库进行计算

提出了ZrO2–SiO2–Al2O3系统的等压相图的计算机三维模型，其中ZrSiO4和Al6Si2O13化合物形成。它的几何结构是通过一系列相反应得到的，包括亚固体中的所有多晶型转变和二元化合物以及锆和氧化铝相互作用的重排；其转换为表格和图形（3D）形式的单一和不变状态的方案；以及原型的构建及其转化为真实ZrO2–SiO2–Al2O3系统相图的空间模型。通过与所获得的三维模型的截面进行比较，讨论了使用热力学核能数据库计算的所考虑系统相图的等温截面和多热截面的特征。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.