{"title":"基于Ab-initio计算的CALPHAD对Ce-In二元体系的热力学描述","authors":"Fatima-Ezzahra Kerkoubi, Fatima Zahra Chrifi Alaoui, Mohamed Idbenali, Meriam Boulgana, Nadia Namat, Abdellah Iddaoudi, Khadija Achgar, Mustaphe Ait Boukideur, Kamal Mahdouk, Najim Selhaoui","doi":"10.1007/s11669-025-01205-3","DOIUrl":null,"url":null,"abstract":"<div><p>This work focuses on the thermodynamic modeling of the binary indium-cerium (In-Ce) system. A thorough bibliographic review was conducted to gather relevant experimental and theoretical data. The CALPHAD (CALculation of PHAse Diagrams) approach was employed using Thermo-Calc software to develop an optimized thermodynamic description of the system. Additionally, ab initio calculations were performed with Quantum ESPRESSO to estimate the formation enthalpies of the intermetallic compounds. The resulting thermodynamic model successfully reproduces the phase diagram and key thermodynamic properties such as mixing enthalpies, partial enthalpies, activities, and compound formation enthalpies. The results are in good agreement with the available data. However, further experimental studies are recommended to improve and validate the accuracy of the model.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 4","pages":"386 - 395"},"PeriodicalIF":1.7000,"publicationDate":"2025-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Thermodynamic Description of Ce-In Binary System by CALPHAD Supported by Ab-initio Calculations\",\"authors\":\"Fatima-Ezzahra Kerkoubi, Fatima Zahra Chrifi Alaoui, Mohamed Idbenali, Meriam Boulgana, Nadia Namat, Abdellah Iddaoudi, Khadija Achgar, Mustaphe Ait Boukideur, Kamal Mahdouk, Najim Selhaoui\",\"doi\":\"10.1007/s11669-025-01205-3\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>This work focuses on the thermodynamic modeling of the binary indium-cerium (In-Ce) system. A thorough bibliographic review was conducted to gather relevant experimental and theoretical data. The CALPHAD (CALculation of PHAse Diagrams) approach was employed using Thermo-Calc software to develop an optimized thermodynamic description of the system. Additionally, ab initio calculations were performed with Quantum ESPRESSO to estimate the formation enthalpies of the intermetallic compounds. The resulting thermodynamic model successfully reproduces the phase diagram and key thermodynamic properties such as mixing enthalpies, partial enthalpies, activities, and compound formation enthalpies. The results are in good agreement with the available data. However, further experimental studies are recommended to improve and validate the accuracy of the model.</p></div>\",\"PeriodicalId\":657,\"journal\":{\"name\":\"Journal of Phase Equilibria and Diffusion\",\"volume\":\"46 4\",\"pages\":\"386 - 395\"},\"PeriodicalIF\":1.7000,\"publicationDate\":\"2025-08-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Phase Equilibria and Diffusion\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11669-025-01205-3\",\"RegionNum\":4,\"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":"Journal of Phase Equilibria and Diffusion","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s11669-025-01205-3","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Thermodynamic Description of Ce-In Binary System by CALPHAD Supported by Ab-initio Calculations
This work focuses on the thermodynamic modeling of the binary indium-cerium (In-Ce) system. A thorough bibliographic review was conducted to gather relevant experimental and theoretical data. The CALPHAD (CALculation of PHAse Diagrams) approach was employed using Thermo-Calc software to develop an optimized thermodynamic description of the system. Additionally, ab initio calculations were performed with Quantum ESPRESSO to estimate the formation enthalpies of the intermetallic compounds. The resulting thermodynamic model successfully reproduces the phase diagram and key thermodynamic properties such as mixing enthalpies, partial enthalpies, activities, and compound formation enthalpies. The results are in good agreement with the available data. However, further experimental studies are recommended to improve and validate the accuracy of the model.
期刊介绍:
The most trusted journal for phase equilibria and thermodynamic research, ASM International''s Journal of Phase Equilibria and Diffusion features critical phase diagram evaluations on scientifically and industrially important alloy systems, authored by international experts.
The Journal of Phase Equilibria and Diffusion is critically reviewed and contains basic and applied research results, a survey of current literature and other pertinent articles. The journal covers the significance of diagrams as well as new research techniques, equipment, data evaluation, nomenclature, presentation and other aspects of phase diagram preparation and use.
Content includes information on phenomena such as kinetic control of equilibrium, coherency effects, impurity effects, and thermodynamic and crystallographic characteristics. The journal updates systems previously published in the Bulletin of Alloy Phase Diagrams as new data are discovered.