{"title":"第一原理计算得出的铝-镍-钛热力学数据库","authors":"Arkapol Saengdeejing, Ryoji Sahara, Yoshiaki Toda","doi":"10.1016/j.calphad.2023.102658","DOIUrl":null,"url":null,"abstract":"<div><p>First-principles calculations have increasingly become an essential tool for providing additional thermodynamic data for assessing thermodynamic databases using the CALPHAD methodology. As computational power increases and becomes easily accessible, first-principles calculation results have become more presented along with the experimental procedures to determine the thermochemical properties of the phases within a target system. This can help accelerate the alloy development process, even in complex multi-component systems. By using only first-principles calculation data for the both thermodynamic description and interaction parameters of end-members, an Al–Ni–Ti ternary thermodynamic database is constructed. By relying on the existing materials database for ground state stability of the known compounds, the constructed Al–Ni–Ti thermodynamic database can mostly capture all the features related to the solid-state phases appear in the ternary phase diagram comparable to that of the published database from an experimental data assessment.</p></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":null,"pages":null},"PeriodicalIF":1.9000,"publicationDate":"2024-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S036459162300130X/pdfft?md5=df1aad1bb3ab01b43a79fcfdabcc635f&pid=1-s2.0-S036459162300130X-main.pdf","citationCount":"0","resultStr":"{\"title\":\"Al–Ni–Ti thermodynamic database from first-principles calculations\",\"authors\":\"Arkapol Saengdeejing, Ryoji Sahara, Yoshiaki Toda\",\"doi\":\"10.1016/j.calphad.2023.102658\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>First-principles calculations have increasingly become an essential tool for providing additional thermodynamic data for assessing thermodynamic databases using the CALPHAD methodology. As computational power increases and becomes easily accessible, first-principles calculation results have become more presented along with the experimental procedures to determine the thermochemical properties of the phases within a target system. This can help accelerate the alloy development process, even in complex multi-component systems. By using only first-principles calculation data for the both thermodynamic description and interaction parameters of end-members, an Al–Ni–Ti ternary thermodynamic database is constructed. By relying on the existing materials database for ground state stability of the known compounds, the constructed Al–Ni–Ti thermodynamic database can mostly capture all the features related to the solid-state phases appear in the ternary phase diagram comparable to that of the published database from an experimental data assessment.</p></div>\",\"PeriodicalId\":9436,\"journal\":{\"name\":\"Calphad-computer Coupling of Phase Diagrams and Thermochemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2024-01-05\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S036459162300130X/pdfft?md5=df1aad1bb3ab01b43a79fcfdabcc635f&pid=1-s2.0-S036459162300130X-main.pdf\",\"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/S036459162300130X\",\"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/S036459162300130X","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}
Al–Ni–Ti thermodynamic database from first-principles calculations
First-principles calculations have increasingly become an essential tool for providing additional thermodynamic data for assessing thermodynamic databases using the CALPHAD methodology. As computational power increases and becomes easily accessible, first-principles calculation results have become more presented along with the experimental procedures to determine the thermochemical properties of the phases within a target system. This can help accelerate the alloy development process, even in complex multi-component systems. By using only first-principles calculation data for the both thermodynamic description and interaction parameters of end-members, an Al–Ni–Ti ternary thermodynamic database is constructed. By relying on the existing materials database for ground state stability of the known compounds, the constructed Al–Ni–Ti thermodynamic database can mostly capture all the features related to the solid-state phases appear in the ternary phase diagram comparable to that of the published database from an experimental data assessment.
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.