Sb-O体系的相图和热力学建模

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-25 DOI:10.1016/j.calphad.2025.102860

Shu Li , Wenjie Wei , Boya Zhang , Zhanmin Cao

{"title":"Sb-O体系的相图和热力学建模","authors":"Shu Li , Wenjie Wei , Boya Zhang , Zhanmin Cao","doi":"10.1016/j.calphad.2025.102860","DOIUrl":null,"url":null,"abstract":"<div><div>A comprehensive review and evaluation of the phase equilibrium and thermodynamic properties of the Sb-O system across its entire compositional range was provided. Controversial issues were addressed through additional experimental studies, including the transition temperatures between the α and β phases of Sb2O3, the eutectic temperature of β-Sb2O3 and α-Sb2O4 to liquid, and the decomposition products of Sb6O13. Using the CALPHAD method, the liquid phase and three stable antimony oxides (Sb2O3, Sb2O4, and Sb6O13) were modeled. The liquid phase, from metallic liquid to oxide melt, is described by a modified Quasichemical model that accounts for the strong short-range order in the oxide liquid at the Sb2O3 composition. The final established Sb-O phase diagram at 1 atm, which can accurately reproduce all available thermodynamic and phase equilibrium data, is presented.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102860"},"PeriodicalIF":1.9000,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Phase diagram and thermodynamic modeling of the Sb-O system\",\"authors\":\"Shu Li , Wenjie Wei , Boya Zhang , Zhanmin Cao\",\"doi\":\"10.1016/j.calphad.2025.102860\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>A comprehensive review and evaluation of the phase equilibrium and thermodynamic properties of the Sb-O system across its entire compositional range was provided. Controversial issues were addressed through additional experimental studies, including the transition temperatures between the α and β phases of Sb2O3, the eutectic temperature of β-Sb2O3 and α-Sb2O4 to liquid, and the decomposition products of Sb6O13. Using the CALPHAD method, the liquid phase and three stable antimony oxides (Sb2O3, Sb2O4, and Sb6O13) were modeled. The liquid phase, from metallic liquid to oxide melt, is described by a modified Quasichemical model that accounts for the strong short-range order in the oxide liquid at the Sb2O3 composition. The final established Sb-O phase diagram at 1 atm, which can accurately reproduce all available thermodynamic and phase equilibrium data, is presented.</div></div>\",\"PeriodicalId\":9436,\"journal\":{\"name\":\"Calphad-computer Coupling of Phase Diagrams and Thermochemistry\",\"volume\":\"90 \",\"pages\":\"Article 102860\"},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2025-07-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Calphad-computer Coupling of Phase Diagrams and Thermochemistry\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S036459162500063X\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S036459162500063X","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

摘要

对Sb-O体系在其整个组成范围内的相平衡和热力学性质进行了全面的回顾和评价。通过进一步的实验研究，解决了一些有争议的问题，包括Sb2O3的α和β相之间的转变温度，β-Sb2O3和α- sb2o4到液体的共晶温度，以及Sb6O13的分解产物。采用CALPHAD方法对三种稳定的锑氧化物（Sb2O3、Sb2O4和Sb6O13）和液相进行了建模。从金属液体到氧化物熔体的液相，用一个修正的准化学模型来描述，该模型解释了Sb2O3组成下氧化物液体的强短程有序。最后建立的Sb-O相图可以准确地再现所有可用的热力学和相平衡数据。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Phase diagram and thermodynamic modeling of the Sb-O system

A comprehensive review and evaluation of the phase equilibrium and thermodynamic properties of the Sb-O system across its entire compositional range was provided. Controversial issues were addressed through additional experimental studies, including the transition temperatures between the α and β phases of Sb₂O₃, the eutectic temperature of β-Sb₂O₃ and α-Sb₂O₄ to liquid, and the decomposition products of Sb₆O₁₃. Using the CALPHAD method, the liquid phase and three stable antimony oxides (Sb₂O₃, Sb₂O₄, and Sb₆O₁₃) were modeled. The liquid phase, from metallic liquid to oxide melt, is described by a modified Quasichemical model that accounts for the strong short-range order in the oxide liquid at the Sb₂O₃ composition. The final established Sb-O phase diagram at 1 atm, which can accurately reproduce all available thermodynamic and phase equilibrium data, is presented.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Calphad-computer Coupling of Phase Diagrams and Thermochemistry 化学-热力学

CiteScore

4.00

自引率

16.70%

发文量

审稿时长

2.5 months

期刊介绍： The design of industrial processes requires reliable thermodynamic data. CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) aims to promote computational thermodynamics through development of models to represent thermodynamic properties for various phases which permit prediction of properties of multicomponent systems from those of binary and ternary subsystems, critical assessment of data and their incorporation into self-consistent databases, development of software to optimize and derive thermodynamic parameters and the development and use of databanks for calculations to improve understanding of various industrial and technological processes. This work is disseminated through the CALPHAD journal and its annual conference.