Journal of Phase Equilibria and Diffusion最新文献_第5页

From Zero Kelvin Upwards: Thermodynamic Modeling of the Mn-Ni System with Third Generation Calphad Models 从零开尔文开始：第三代calphhad模型的Mn-Ni系统热力学建模

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 第三代卡尔帕德关键元件

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

引用次数: 0

Critical Assessment of Phase Equilibria in the Al-Co-Ta and Al-Ni-Ta Systems Al-Co-Ta和Al-Ni-Ta体系相平衡的临界评价

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

A Nonconventional Method to Produce Zr Alloys to Study the Fe23Zr6 Intermetallic Compound in the Fe-Zr System 研究 Fe-Zr 体系中 Fe23Zr6 金属间化合物的非常规 Zr 合金生产方法

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-11-13 DOI: 10.1007/s11669-024-01167-y

M. R. Tolosa, P. Pedrazzini, G. Castellano, D. Arias, R. González, N. Nieva

引用次数: 0

Modeling of Spontaneous Para-equilibrium to Ortho-equilibrium Transition in Cementite Precipitation During Martensite Tempering 马氏体回火过程中渗碳体析出自发准平衡向正平衡转变的模拟

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

引用次数: 0

Thermodynamic Analysis of the Fe-B-C Ternary System and an Evaluation of the Grain Boundary Segregation Behavior of B and C Fe-B-C三元体系的热力学分析及B和C的晶界偏析行为评价

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 重新审视SGTE热容数据的零开尔文扩展：结合经典拟合多项式与德拜-爱因斯坦函数

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 吉布斯平衡和希勒特非平衡热力学

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

New Measurements of Fe Solubility in Liquid Mg up to 1450 °C and Reassessment of the Fe-Mg System 铁在液态Mg中高达1450°C溶解度的新测量和Fe-Mg系统的重新评估

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-10-16 DOI: 10.1007/s11669-024-01152-5

Mathias Desseaux, Bruno Gardiola, Jérôme Andrieux, Christophe Le Bourlot, Sébastien Jaud, Rainer Schmid-Fetzer, Olivier Dezellus

引用次数: 0

Development and Applications of a Thermodynamic Database for Multicomponent Cu Alloys 多组分Cu合金热力学数据库的开发与应用

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-10-15 DOI: 10.1007/s11669-024-01158-z

Biao Hu, Yuchao Shi, Benfu Li, Huixin Liu, Yuling Liu, Yong Du

{"title":"Development and Applications of a Thermodynamic Database for Multicomponent Cu Alloys","authors":"Biao Hu, Yuchao Shi, Benfu Li, Huixin Liu, Yuling Liu, Yong Du","doi":"10.1007/s11669-024-01158-z","DOIUrl":"10.1007/s11669-024-01158-z","url":null,"abstract":"<div><p>Thermodynamic databases are indispensable in providing phase equilibria and phase transformation for new alloys design and process optimization. The quality of calculated results is strongly dependent on the accuracy of the thermodynamic database. A thermodynamic database for multicomponent copper alloys has been developed, which contains 30 elements covering the major and minor alloying elements of most commercial copper alloys. About 330 binary and 60 ternary systems have been assessed over the entire composition range. Examples of assessments and calculations for typical binary and ternary systems were presented. A wide range of compositions from pure copper to complex commercial copper alloys can be calculated. Scheil solidification simulations were carried out using the thermodynamic database for predicting the phase formation sequence during solidification, as well as phase compositions and phase fractions. In conjunction with a compatible kinetic database, the present established thermodynamic database was used to simulate the microstructure evolution of copper alloys during the ageing process. The simulated results were verified by key experiments, which proves the accuracy of the thermodynamic database established by us.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"45 6","pages":"1141 - 1162"},"PeriodicalIF":1.5,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142870392","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