{"title":"结合模拟计算和 CALPHAD 方法对 Ce-Rh 系统进行热力学评估","authors":"","doi":"10.1016/j.calphad.2024.102747","DOIUrl":null,"url":null,"abstract":"<div><div>The standard enthalpies of formation in this work have been <del>measured</del> calculated by First -principles calculations within DFT (density functional theory) for the metal compounds in the Ce-Rh system. Thermodynamic data and phase diagram information obtained from the literature were used as the input for a CALPHAD-type optimization and Thermo-Calc software of the Ce-Rh.</div><div>The Ce-Rh phase diagram contains seven intermetallic compounds: <span><math><mrow><msub><mrow><mi>C</mi><mi>e</mi></mrow><mn>7</mn></msub><msub><mrow><mi>R</mi><mi>h</mi></mrow><mn>3</mn></msub></mrow></math></span>, <span><math><mrow><msub><mrow><mi>C</mi><mi>e</mi></mrow><mn>5</mn></msub><msub><mrow><mi>R</mi><mi>h</mi></mrow><mn>3</mn></msub></mrow></math></span>, <span><math><mrow><msub><mrow><mi>C</mi><mi>e</mi></mrow><mn>3</mn></msub><msub><mrow><mi>R</mi><mi>h</mi></mrow><mn>2</mn></msub></mrow></math></span>, <span><math><mrow><msub><mrow><mi>C</mi><mi>e</mi></mrow><mn>5</mn></msub><msub><mrow><mi>R</mi><mi>h</mi></mrow><mn>4</mn></msub></mrow></math></span>, <span><math><mrow><mi>C</mi><mi>e</mi><mi>R</mi><mi>h</mi></mrow></math></span>, <span><math><mrow><mi>C</mi><mi>e</mi><msub><mrow><mi>R</mi><mi>h</mi></mrow><mn>2</mn></msub></mrow></math></span> and <span><math><mrow><mi>C</mi><mi>e</mi><msub><mrow><mi>R</mi><mi>h</mi></mrow><mn>3</mn></msub></mrow></math></span>. All these phases were stoichiometric; The associated model concerning the phase equilibria, could accurately describe the full compositional range and the thermodynamic data input with <span><math><mrow><mi>C</mi><mi>e</mi><mi>R</mi><mi>h</mi></mrow></math></span> as associate. The thermodynamic parameters of all intermetallic compounds were modeled by the Neumann-Kopp principle. The value of the temperature-dependent contributions to the individual Gibbs energies was used for all compounds. A fairly good agreement with all values of the enthalpies of formation calculated in this work using the VASP and data available in the literature. ultimately, a set of self-consistent thermodynamic parameters for the Ce-Rh system was obtained.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":null,"pages":null},"PeriodicalIF":1.9000,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Thermodynamic assessment of the Ce-Rh system by the combination of ab-initio calculations and the CALPHAD approach\",\"authors\":\"\",\"doi\":\"10.1016/j.calphad.2024.102747\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The standard enthalpies of formation in this work have been <del>measured</del> calculated by First -principles calculations within DFT (density functional theory) for the metal compounds in the Ce-Rh system. Thermodynamic data and phase diagram information obtained from the literature were used as the input for a CALPHAD-type optimization and Thermo-Calc software of the Ce-Rh.</div><div>The Ce-Rh phase diagram contains seven intermetallic compounds: <span><math><mrow><msub><mrow><mi>C</mi><mi>e</mi></mrow><mn>7</mn></msub><msub><mrow><mi>R</mi><mi>h</mi></mrow><mn>3</mn></msub></mrow></math></span>, <span><math><mrow><msub><mrow><mi>C</mi><mi>e</mi></mrow><mn>5</mn></msub><msub><mrow><mi>R</mi><mi>h</mi></mrow><mn>3</mn></msub></mrow></math></span>, <span><math><mrow><msub><mrow><mi>C</mi><mi>e</mi></mrow><mn>3</mn></msub><msub><mrow><mi>R</mi><mi>h</mi></mrow><mn>2</mn></msub></mrow></math></span>, <span><math><mrow><msub><mrow><mi>C</mi><mi>e</mi></mrow><mn>5</mn></msub><msub><mrow><mi>R</mi><mi>h</mi></mrow><mn>4</mn></msub></mrow></math></span>, <span><math><mrow><mi>C</mi><mi>e</mi><mi>R</mi><mi>h</mi></mrow></math></span>, <span><math><mrow><mi>C</mi><mi>e</mi><msub><mrow><mi>R</mi><mi>h</mi></mrow><mn>2</mn></msub></mrow></math></span> and <span><math><mrow><mi>C</mi><mi>e</mi><msub><mrow><mi>R</mi><mi>h</mi></mrow><mn>3</mn></msub></mrow></math></span>. All these phases were stoichiometric; The associated model concerning the phase equilibria, could accurately describe the full compositional range and the thermodynamic data input with <span><math><mrow><mi>C</mi><mi>e</mi><mi>R</mi><mi>h</mi></mrow></math></span> as associate. The thermodynamic parameters of all intermetallic compounds were modeled by the Neumann-Kopp principle. The value of the temperature-dependent contributions to the individual Gibbs energies was used for all compounds. A fairly good agreement with all values of the enthalpies of formation calculated in this work using the VASP and data available in the literature. ultimately, a set of self-consistent thermodynamic parameters for the Ce-Rh system was obtained.</div></div>\",\"PeriodicalId\":9436,\"journal\":{\"name\":\"Calphad-computer Coupling of Phase Diagrams and Thermochemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2024-09-26\",\"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/S0364591624000890\",\"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/S0364591624000890","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}
Thermodynamic assessment of the Ce-Rh system by the combination of ab-initio calculations and the CALPHAD approach
The standard enthalpies of formation in this work have been measured calculated by First -principles calculations within DFT (density functional theory) for the metal compounds in the Ce-Rh system. Thermodynamic data and phase diagram information obtained from the literature were used as the input for a CALPHAD-type optimization and Thermo-Calc software of the Ce-Rh.
The Ce-Rh phase diagram contains seven intermetallic compounds: , , , , , and . All these phases were stoichiometric; The associated model concerning the phase equilibria, could accurately describe the full compositional range and the thermodynamic data input with as associate. The thermodynamic parameters of all intermetallic compounds were modeled by the Neumann-Kopp principle. The value of the temperature-dependent contributions to the individual Gibbs energies was used for all compounds. A fairly good agreement with all values of the enthalpies of formation calculated in this work using the VASP and data available in the literature. ultimately, a set of self-consistent thermodynamic parameters for the Ce-Rh system was obtained.
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.