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Thermodynamic Description of Ce-In Binary System by CALPHAD Supported by Ab-initio Calculations 基于Ab-initio计算的CALPHAD对Ce-In二元体系的热力学描述
IF 1.7 4区 材料科学
Journal of Phase Equilibria and Diffusion Pub Date : 2025-08-10 DOI: 10.1007/s11669-025-01205-3
Fatima-Ezzahra Kerkoubi, Fatima Zahra Chrifi Alaoui, Mohamed Idbenali, Meriam Boulgana, Nadia Namat, Abdellah Iddaoudi, Khadija Achgar, Mustaphe Ait Boukideur, Kamal Mahdouk, Najim Selhaoui
{"title":"Thermodynamic Description of Ce-In Binary System by CALPHAD Supported by Ab-initio Calculations","authors":"Fatima-Ezzahra Kerkoubi,&nbsp;Fatima Zahra Chrifi Alaoui,&nbsp;Mohamed Idbenali,&nbsp;Meriam Boulgana,&nbsp;Nadia Namat,&nbsp;Abdellah Iddaoudi,&nbsp;Khadija Achgar,&nbsp;Mustaphe Ait Boukideur,&nbsp;Kamal Mahdouk,&nbsp;Najim Selhaoui","doi":"10.1007/s11669-025-01205-3","DOIUrl":"10.1007/s11669-025-01205-3","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":1.7,"publicationDate":"2025-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011657","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Revisiting the First, Second and Combined Laws of Thermodynamics 回顾热力学第一、第二和联合定律
IF 1.7 4区 材料科学
Journal of Phase Equilibria and Diffusion Pub Date : 2025-08-09 DOI: 10.1007/s11669-025-01204-4
Zi-Kui Liu
{"title":"Revisiting the First, Second and Combined Laws of Thermodynamics","authors":"Zi-Kui Liu","doi":"10.1007/s11669-025-01204-4","DOIUrl":"10.1007/s11669-025-01204-4","url":null,"abstract":"<div><p>The present study revisits the first, second, and combined laws of thermodynamics by introducing partial internal energy in the first law, entropy production and partial entropy in entropy change, and partial volume in the context of work exchange. These developments yield a more rigorous and internally consistent thermodynamic framework, within which chemical potential is defined as the partial derivative of internal energy with respect to composition at constant entropy and volume, and is related to partial internal energy, partial entropy, and partial volume.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 4","pages":"351 - 356"},"PeriodicalIF":1.7,"publicationDate":"2025-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11669-025-01204-4.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011850","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effect of Austenitization and Cooling Rate on Pearlite Morphology and Kinetics of Near Eutectoid Steel: A Combined Experimental–Simulation Approach 奥氏体化和冷却速率对近共析钢珠光体形态和动力学的影响：实验-模拟相结合的方法
IF 1.7 4区 材料科学
Journal of Phase Equilibria and Diffusion Pub Date : 2025-08-09 DOI: 10.1007/s11669-025-01206-2
Ipsa Tripathy, Manila Mallik, Shiv Brat Singh
{"title":"Effect of Austenitization and Cooling Rate on Pearlite Morphology and Kinetics of Near Eutectoid Steel: A Combined Experimental–Simulation Approach","authors":"Ipsa Tripathy,&nbsp;Manila Mallik,&nbsp;Shiv Brat Singh","doi":"10.1007/s11669-025-01206-2","DOIUrl":"10.1007/s11669-025-01206-2","url":null,"abstract":"<div><p>The effect of austenitization temperature (<i>T</i><sub><i>A</i></sub>) and cooling rate (<i>CR</i>) on microstructure and transformation kinetics of near eutectoid steel after continuous cooling transformation have been studied by dilatometry. The samples were austenitized at 800, 900, and 1000 °C for 20 min, and then cooled to room temperature at <i>CR</i> of 0.5, 1, and 2 °C/s. Increasing <i>CR</i> resulted in the lowering of interlamellar spacing (<i>S</i>), producing finer pearlite. Similarly, at a constant <i>CR</i>, <i>S</i> decreased with higher <i>T</i><sub><i>A</i></sub>. The nature of pearlite nucleation indicating site saturation was predicted through kinetic analysis, where the Kamamoto equation was applied to the dilatometric data of the fully pearlitic steels. The DICTRA simulations using the MobFe2 database confirmed the increased time for completion of transformation and decreased <i>S</i> with increased <i>T</i><sub><i>A</i></sub> at a <i>CR</i> of 2 °C/s, aligning well with the experimental data. Both experimental and simulated results also showed consistent trends in time for completion of transformation and <i>S</i> values across constant <i>T</i><sub><i>A</i></sub> of 1000 °C with varying <i>CR</i> conditions.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 4","pages":"396 - 413"},"PeriodicalIF":1.7,"publicationDate":"2025-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011908","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Application of Holzapfel’s Analytic Expression for Approximating the Debye Heat Capacity Function in CALPHAD Databases Holzapfel解析表达式在CALPHAD数据库中近似Debye热容函数中的应用
IF 1.7 4区 材料科学
Journal of Phase Equilibria and Diffusion Pub Date : 2025-07-03 DOI: 10.1007/s11669-025-01201-7
Eli Brosh
{"title":"Application of Holzapfel’s Analytic Expression for Approximating the Debye Heat Capacity Function in CALPHAD Databases","authors":"Eli Brosh","doi":"10.1007/s11669-025-01201-7","DOIUrl":"10.1007/s11669-025-01201-7","url":null,"abstract":"<div><p>The Debye model for the heat capacity of solids is highly successful in modeling a wide variety of materials. Yet, it is not used in currently-developed CALPHAD (Calculation of Phase Diagrams) thermodynamic databases, just because it requires numerical integration and thus is inconvenient in implementation. Holzapfel et al. developed a simple closed-form approximation of the Debye model. The present work demonstrates the utility of Holzapfel’s expression for use in CALPHAD thermodynamic databases and software, with examples of modeling the Gibbs energy of the metallic elements Al and W. Advantages over previous work in CALPHAD modeling are pointed out.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 4","pages":"357 - 365"},"PeriodicalIF":1.7,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011565","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
First-Principles Investigation on the Surface Adsorption and Bulk Diffusion of Boron Atom with La-Doped Alpha-Titanium and Beta-Titanium 掺杂α -钛和β -钛对硼原子表面吸附和体扩散的第一性原理研究
IF 1.7 4区 材料科学
Journal of Phase Equilibria and Diffusion Pub Date : 2025-06-29 DOI: 10.1007/s11669-025-01202-6
Peipei Liu, Xiping Chen, Xuemin Liang
{"title":"First-Principles Investigation on the Surface Adsorption and Bulk Diffusion of Boron Atom with La-Doped Alpha-Titanium and Beta-Titanium","authors":"Peipei Liu,&nbsp;Xiping Chen,&nbsp;Xuemin Liang","doi":"10.1007/s11669-025-01202-6","DOIUrl":"10.1007/s11669-025-01202-6","url":null,"abstract":"<div><p>The surface adsorption of B atoms on La-Doped and undoped α-Ti (0001) surfaces was systematically investigated using first-principles calculations. Concurrently, the bulk diffusion behavior of B atoms in La-Doped α-Ti and β-Ti was examined. The results demonstrate that boron atoms preferentially adsorb at the hollow site of the α-Ti (0001) surface. Our study reveals that La doping in the surface layer reduces the adsorption energy of boron on α-Ti (0001). In contrast, substituting La in the subsurface layer enhances the adsorption of boron atoms on the α-Ti (0001) surface. Furthermore, boron atoms are predicted to preferentially occupy the octahedral and tetrahedral sites in La-Doped α-Ti and β-Ti lattices. The analysis of boron diffusion behavior shows that La doping reduces the energy barrier for boron diffusion and penetration, thereby significantly promoting the boronization process of the titanium substrate. These findings provide a theoretical basis for understanding the boronization mechanism of the Ti surface with rare-earth doping.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 4","pages":"375 - 385"},"PeriodicalIF":1.7,"publicationDate":"2025-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011890","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Thermodynamic-Guided Transport Properties of Liquid Pb-Bi Alloys via Molecular Interaction Modeling 基于分子相互作用模型的液态Pb-Bi合金热导输运性质研究
IF 1.7 4区 材料科学
Journal of Phase Equilibria and Diffusion Pub Date : 2025-06-25 DOI: 10.1007/s11669-025-01200-8
Limeng Liang, Xiaonan Ren, Yunlong Wang, Chenghui Zhu, Yongxia Wang
{"title":"Thermodynamic-Guided Transport Properties of Liquid Pb-Bi Alloys via Molecular Interaction Modeling","authors":"Limeng Liang,&nbsp;Xiaonan Ren,&nbsp;Yunlong Wang,&nbsp;Chenghui Zhu,&nbsp;Yongxia Wang","doi":"10.1007/s11669-025-01200-8","DOIUrl":"10.1007/s11669-025-01200-8","url":null,"abstract":"<div><p>Liquid Pb-Bi alloys are pivotal for next-generation nuclear and solar energy systems, yet predicting their thermodynamic and transport properties remains challenging due to complex atomic interactions. This study integrates electromotive force measurements with the molecular interaction volume model (MIVM) to accurately calculate Pb-Bi thermodynamic properties (activity coefficients, Gibbs free energy, and mixing entropy) while establishing direct links to surface tension and viscosity. We demonstrate that MIVM achieves high precision and, combined with Gąsior’s entropy model, successfully predicts viscosity across broad temperature and composition ranges. Surface tension predictions demonstrate excellent agreement with experimental measurements, highlighting the preferential segregation of Bi atoms at the interface and temperature-induced structural homogenization across varying compositions. The unified framework resolves discrepancies in prior models by leveraging excess entropy and molecular interactions, offering critical insights for optimizing liquid metal coolants in advanced reactor and energy systems.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 4","pages":"366 - 374"},"PeriodicalIF":1.7,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011771","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Correction: Modelling of the Degradation of Fe9Cr Steels in High-Temperature CO2 修正：模拟Fe9Cr钢在高温CO2中的降解
IF 1.7 4区 材料科学
Journal of Phase Equilibria and Diffusion Pub Date : 2025-06-23 DOI: 10.1007/s11669-025-01199-y
Yilun Gong, Roger C. Reed, Henrik Larsson, Colin Atkinson
{"title":"Correction: Modelling of the Degradation of Fe9Cr Steels in High-Temperature CO2","authors":"Yilun Gong,&nbsp;Roger C. Reed,&nbsp;Henrik Larsson,&nbsp;Colin Atkinson","doi":"10.1007/s11669-025-01199-y","DOIUrl":"10.1007/s11669-025-01199-y","url":null,"abstract":"","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 4","pages":"415 - 415"},"PeriodicalIF":1.7,"publicationDate":"2025-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11669-025-01199-y.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011527","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The 45th Anniversary of the Journal of Phase Equilibria and Diffusion 《相平衡与扩散》杂志创刊45周年纪念
IF 1.7 4区 材料科学
Journal of Phase Equilibria and Diffusion Pub Date : 2025-06-12 DOI: 10.1007/s11669-025-01198-z
Ursula R. Kattner
{"title":"The 45th Anniversary of the Journal of Phase Equilibria and Diffusion","authors":"Ursula R. Kattner","doi":"10.1007/s11669-025-01198-z","DOIUrl":"10.1007/s11669-025-01198-z","url":null,"abstract":"","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 3","pages":"295 - 298"},"PeriodicalIF":1.7,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145164616","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The Ce-Fe-Ti System: Phase Equilibria in the Fe-rich Corner at 1000 °C Ce-Fe-Ti体系：1000°C富铁角的相平衡
IF 1.7 4区 材料科学
Journal of Phase Equilibria and Diffusion Pub Date : 2025-06-08 DOI: 10.1007/s11669-025-01195-2
Eunjeong Kim, Alexander E. Wilson-Heid, Joseph Boro, Alexander A. Baker, Ashley N. Lee, Martin Kunz, Alfred Amon
{"title":"The Ce-Fe-Ti System: Phase Equilibria in the Fe-rich Corner at 1000 °C","authors":"Eunjeong Kim,&nbsp;Alexander E. Wilson-Heid,&nbsp;Joseph Boro,&nbsp;Alexander A. Baker,&nbsp;Ashley N. Lee,&nbsp;Martin Kunz,&nbsp;Alfred Amon","doi":"10.1007/s11669-025-01195-2","DOIUrl":"10.1007/s11669-025-01195-2","url":null,"abstract":"<div><p>The rare earth–iron–transition metal systems are of increasing interest in the search for novel permanent magnet phases. This work reports on the solidification behavior, phase equilibria and stability range of solid phases in the ternary Ce-Fe-Ti system, focusing on the iron-rich region (&gt; 65 at.% Fe) of the isothermal section at 1000 °C. Two ternary phases Ce<sub>1.03</sub>Fe<sub>12-x</sub>Ti<sub>x</sub> (x = 0.87–1.02) with ThMn<sub>12</sub> structure type and Ce<sub>3.06</sub>Fe<sub>27.6</sub>Ti<sub>1.4</sub> with Nd<sub>3</sub>Fe<sub>29</sub> structure type were observed. Magnetic measurements of Ce<sub>1.03</sub>Fe<sub>12-x</sub>Ti<sub>x</sub> and Ce<sub>3.06</sub>Fe<sub>27.6</sub>Ti<sub>1.4</sub> revealed ferromagnetic ordering with Curie temperatures of 550 K and 327 K, respectively.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 3","pages":"299 - 306"},"PeriodicalIF":1.7,"publicationDate":"2025-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145163518","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Phase Equilibria and Microstructure Evolution in the Ni-rich Region of Binary Ni-Ce and Ternary Ni-Ce-X (X = Al, Nb, Cr, Ti) Systems at 900 °C 900℃时二元Ni-Ce和三元Ni-Ce-X （X = Al, Nb, Cr, Ti）体系富镍区相平衡和微观结构演变
IF 1.7 4区 材料科学
Journal of Phase Equilibria and Diffusion Pub Date : 2025-06-05 DOI: 10.1007/s11669-025-01196-1
Syeda Bushra Haider, Ishtiaque Karim Robin, Eric A. Lass
{"title":"Phase Equilibria and Microstructure Evolution in the Ni-rich Region of Binary Ni-Ce and Ternary Ni-Ce-X (X = Al, Nb, Cr, Ti) Systems at 900 °C","authors":"Syeda Bushra Haider,&nbsp;Ishtiaque Karim Robin,&nbsp;Eric A. Lass","doi":"10.1007/s11669-025-01196-1","DOIUrl":"10.1007/s11669-025-01196-1","url":null,"abstract":"<div><p>The equilibrium compositions of all phases in the Ni-rich region of binary Ni-Ce and ternary Ni-Ce-X (X = Al, Nb, Cr, Ti) systems at 900 °C were determined experimentally through isothermal annealing for up to 500 h and compared with currently available computational thermodynamic descriptions. Additionally, the study examined how adding a third element to the binary system affects the microstructure by analyzing changes in the volume fraction of the intermetallic phase in the eutectic region. It was observed that Nb and Ti addition lowered the intermetallic fraction in the eutectic region while Al and Cr addition did the opposite. The fraction of intermetallic phase in the eutectic region is very important because it contributes to extreme brittleness of these alloys. Also, Al, Nb and Ti addition promoted different precipitates upon annealing when added in sufficient amounts. The collected data on composition and phase equilibria provides crucial information for improving the thermodynamic assessments of the binary and ternary alloy systems.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 3","pages":"333 - 349"},"PeriodicalIF":1.7,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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