Use of third generation data for the pure elements to model the thermodynamics of binary alloy systems: Part 3 – The theoretical prediction of the Al–Si–Zn system
{"title":"Use of third generation data for the pure elements to model the thermodynamics of binary alloy systems: Part 3 – The theoretical prediction of the Al–Si–Zn system","authors":"Ondrej Zobac , Ales Kroupa , Alan Dinsdale","doi":"10.1016/j.calphad.2024.102742","DOIUrl":null,"url":null,"abstract":"<div><p>In a previous paper a method was developed to define Einstein temperatures for metastable phases of the elements and their relation to the so-called lattice stabilities used in the past, and also the variation of the Einstein temperature with composition to account for the composition dependence of the excess entropy. This approach was demonstrated successfully for the Al–Zn system. In this paper this approach is extended to cover the Al–Si and Si–Zn binary systems. The phase diagram for the Al–Si–Zn ternary system was then predicted from the thermodynamic description of the binary subsystems only without any ternary interaction parameters. Agreement with the experimental data is shown to be very good.</p></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102742"},"PeriodicalIF":1.9000,"publicationDate":"2024-09-11","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/S0364591624000841","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
Abstract
In a previous paper a method was developed to define Einstein temperatures for metastable phases of the elements and their relation to the so-called lattice stabilities used in the past, and also the variation of the Einstein temperature with composition to account for the composition dependence of the excess entropy. This approach was demonstrated successfully for the Al–Zn system. In this paper this approach is extended to cover the Al–Si and Si–Zn binary systems. The phase diagram for the Al–Si–Zn ternary system was then predicted from the thermodynamic description of the binary subsystems only without any ternary interaction parameters. Agreement with the experimental data is shown to be very good.
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.