Journal of Phase Equilibria and Diffusion最新文献

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-12-17 DOI: 10.1007/s11669-024-01168-x

John Ågren, Qing Chen, Greta Lindwall, Malin Selleby, Wei Xiong, Ursula R. Kattner

引用次数: 0

The Legacy of “The Regular Solution Model for Stoichiometric Phases and Ionic Melts”

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-12-14 DOI: 10.1007/s11669-024-01163-2

Bo Sundman, Nathalie Dupin, Marcel H. F. Sluiter, Suzana G. Fries, Christine Guéneau, Bengt Hallstedt, Ursula R. Kattner, Malin Selleby

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CALPHAD-Type Reassessment of Cu-Si and Full Assessment of the Al-Cu-Si Systems

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-12-02 DOI: 10.1007/s11669-024-01160-5

Ales Kroupa, Ondrej Zobac, Adela Zemanova, Klaus W. Richter

{"title":"CALPHAD-Type Reassessment of Cu-Si and Full Assessment of the Al-Cu-Si Systems","authors":"Ales Kroupa, Ondrej Zobac, Adela Zemanova, Klaus W. Richter","doi":"10.1007/s11669-024-01160-5","DOIUrl":"10.1007/s11669-024-01160-5","url":null,"abstract":"<div><p>The theoretical assessment of the Al-Cu-Si was carried out in this work based on recent experimental studies (Riani et al. in Intermetallics, 17:154-164, 2009; He et al. in CALPHAD, 33:200-210, 2009. http://dx.doi.org/10.1016/j.calphad.2008.07.015; Ponweiser N and Richter KW in J. of Alloys and Compd, 512:252-263, 2012; Hallstedt et al. in CALPHAD, 53:25-38, 2016; Zobac et al in J Mater Sci, 55:5322-15333, 2020). The reassessment of the Cu-Si system was also carried out in the scope of this work, as experimental data indicates reasonable solubility of Al in all intermetallic phases in the Cu-Si binary system, and the stoichiometric models used in previous assessments of the Cu-Si binary system are not fully suitable for the extension into the ternary system. Excellent agreement was reached for the reassessment of the Cu-Si system with previous works, and new original results were obtained during the assessment of the ternary system. The high solubility of Si in the β(bcc) phase at high temperatures was modelled to explain experimental inconsistencies in the Cu-rich corner between 600 and 800 °C, and this assumption was confirmed experimentally. All main features of the experimental Al-Cu-Si phase diagram were reproduced well by theoretical modelling.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"45 6","pages":"1206 - 1243"},"PeriodicalIF":1.5,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11669-024-01160-5.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142870319","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

From Zero Kelvin Upwards: Thermodynamic Modeling of the Mn-Ni System with Third Generation Calphad Models

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-11-29 DOI: 10.1007/s11669-024-01165-0

Liangyan Hao, Sedigheh Bigdeli, Wei Xiong

{"title":"From Zero Kelvin Upwards: Thermodynamic Modeling of the Mn-Ni System with Third Generation Calphad Models","authors":"Liangyan Hao, Sedigheh Bigdeli, Wei Xiong","doi":"10.1007/s11669-024-01165-0","DOIUrl":"10.1007/s11669-024-01165-0","url":null,"abstract":"<div><p>Accurate thermodynamic prediction at low temperatures presents a significant challenge in solid state physics and materials science. To address this, the third generation Calphad (CALculation of PHAse Diagrams) models are being developed, which enable a physics-based prediction of thermodynamic properties down to zero kelvin. Furthermore, the Inden-Hillert-Xiong (IHX) model, an improved Calphad magnetic model, has been proposed to enhance the modeling accuracy of magnetic transition temperatures and magnetic moments across the entire composition range. The previous assessments of the Mn-Ni system based on the second generation Calphad encountered limitations in reproducing the magnetic properties for the (<i>γ</i>Mn,Ni) phase, particularly due to the contrasting ferromagnetic behavior on the Ni-rich side and the antiferromagnetic behavior on the Mn-rich side. In this work, the Mn-Ni system was reoptimized on the basis of third generation unary descriptions and Calphad models. To represent the structural characteristics, both the ordered fcc and bcc phases were described by the four-sublattice model for the first time. The obtained thermodynamic parameters result in satisfactory predictions of the phase diagram and thermochemical properties for the Mn-Ni system.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"45 6","pages":"1182 - 1193"},"PeriodicalIF":1.5,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142870291","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

Third Generation Calphad for Key Elements

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-11-26 DOI: 10.1007/s11669-024-01166-z

Zhangting He, Qing Chen, Malin Selleby

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Critical Assessment of Phase Equilibria in the Al-Co-Ta and Al-Ni-Ta Systems

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-11-15 DOI: 10.1007/s11669-024-01161-4

L. Fenocchio, S. Gambaro, G. Cacciamani

引用次数: 0

Modeling of Spontaneous Para-equilibrium to Ortho-equilibrium Transition in Cementite Precipitation During Martensite Tempering

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-11-13 DOI: 10.1007/s11669-024-01164-1

Kaisheng Wu, Qing Chen

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Thermodynamic Analysis of the Fe-B-C Ternary System and an Evaluation of the Grain Boundary Segregation Behavior of B and C

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-11-08 DOI: 10.1007/s11669-024-01162-3

Masanori Enoki, Kota Takahashi, Hiroshi Ohtani

{"title":"Thermodynamic Analysis of the Fe-B-C Ternary System and an Evaluation of the Grain Boundary Segregation Behavior of B and C","authors":"Masanori Enoki, Kota Takahashi, Hiroshi Ohtani","doi":"10.1007/s11669-024-01162-3","DOIUrl":"10.1007/s11669-024-01162-3","url":null,"abstract":"<div><p>Thermodynamic analysis of the Fe-B-C ternary system was performed using the CALPAHD approach coupled with first principles calculations, and then based on the evaluated thermodynamic parameters, the amounts of segregated B and C in the grain boundary were calculated. The calculated phase diagrams and thermodynamic properties agreed with the experimental data as well as the results of the first principles calculations, and thus highly accurate parameters for this ternary system were evaluated. In using the obtained thermodynamic parameters, the grain boundary segregation behavior of B and C was analyzed by means of the parallel tangent scheme. The Gibbs free energy of the liquid phase obtained in the present work was adopted for that of the grain boundary phase. According to the model, it was confirmed that the amount of segregated B content in the grain boundary of γ -iron decreased the addition of C. Thus, B and C atoms show tendencies to compete for a finite number of segregation sites. When equilibrium precipitates are formed in a matrix phase, the amount of B segregation further decreases due to a solution of B in the borocarbide phases, such as Fe<sub>23</sub>(B,C)<sub>6,</sub> Fe<sub>3</sub>(B,C) Fe<sub>2</sub>(B,C), and Fe(B,C) phases. Therefore, irrespective of the presence or absence of precipitates, the effect of hardenability decreases with the presence of C in steel due to the decreasing segregated B content in the grain boundary.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"45 6","pages":"1244 - 1259"},"PeriodicalIF":1.5,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142870297","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 Extension of SGTE Heat Capacity Data to Zero Kelvin: Combining Classical Fit Polynomials with Debye–Einstein Functions

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-11-04 DOI: 10.1007/s11669-024-01159-y

Ernst Gamsjäger, Manfred Wiessner

{"title":"Revisiting the Extension of SGTE Heat Capacity Data to Zero Kelvin: Combining Classical Fit Polynomials with Debye–Einstein Functions","authors":"Ernst Gamsjäger, Manfred Wiessner","doi":"10.1007/s11669-024-01159-y","DOIUrl":"10.1007/s11669-024-01159-y","url":null,"abstract":"<div><p>It is demonstrated in this work that a four parameter Debye–Einstein integral is an excellent fitting function for heat capacity values of pure elements from zero Kelvin to room temperature provided that there are no phase transformations in this temperature range. The standard errors of the four parameters of the Debye–Einstein approach are provided. As examples the temperature dependent molar heat capacities of Fe, Al, Ag and Au are calculated in the temperature range from 0 to 300 K. Standard molar entropies, enthalpies and values of a molar Gibbs energy related function are derived from the molar heat capacities and the values are compared to literature data. The next goal focuses on a seamless transition of these low temperature heat capacities to SGTE (Scientific Group Thermodata Europe) unary data. This can be achieved by penalyzing deviations in the heat capacity values and in their temperature derivatives at the transition point. Whereas the constrained heat capacities of Fe and Al mimic the experimental data, the calculated values deviate considerably in case of Ag and Au. As an alternative a smooth transition in the heat capacities and the temperature derivative is achieved by a switch function employed close to the transition region.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"45 6","pages":"1194 - 1205"},"PeriodicalIF":1.5,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11669-024-01159-y.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142870261","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

On Gibbs Equilibrium and Hillert Nonequilibrium Thermodynamics

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-10-19 DOI: 10.1007/s11669-024-01157-0

Zi-Kui Liu

{"title":"On Gibbs Equilibrium and Hillert Nonequilibrium Thermodynamics","authors":"Zi-Kui Liu","doi":"10.1007/s11669-024-01157-0","DOIUrl":"10.1007/s11669-024-01157-0","url":null,"abstract":"<div><p>During his time at Royal Institute of Technology (Kungliga Tekniska högskolan) in Sweden, the present author learned nonequilibrium thermodynamics from Mats Hillert. The key concepts are the separation of internal and external variables of a system and the definitions of potentials and molar quantities. In equilibrium thermodynamics derived by Gibbs, the internal variables are not independent and can be fully evaluated from given external variables. While irreversible thermodynamics led by Onsager focuses on internal variables though often mixed with external variables. Hillert integrated them together by first emphasizing their differences and then examining their connections. His philosophy was reflected by the title of his book “Phase Equilibria, Phase Diagrams and Phase Transformations” that puts equilibrium, nonequilibrium, and internal processes on equal footing. In the present paper honoring Hillert, the present author reflects his experiences with Hillert and his work in last 40 years and expresses his gratitude for all the wisdom and support from him in terms of “Hillert nonequilibrium thermodynamics” and discusses some recent topics that the present author has been working on.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"45 6","pages":"965 - 985"},"PeriodicalIF":1.5,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142870342","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