Calphad-computer Coupling of Phase Diagrams and Thermochemistry最新文献_第3页

Thermodynamic investigation on ion structure of LiF-PrF3-Pr6O11 melt LiF-PrF3-Pr6O11熔体离子结构的热力学研究

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-31 DOI: 10.1016/j.calphad.2025.102863

Shumei Chen , Xukun Peng , Chunfa Liao , Xinyu Wu , Xu Wang , Liqing Li , Jinwanxiang Liu , Yunfen Jiao

{"title":"Thermodynamic investigation on ion structure of LiF-PrF3-Pr6O11 melt","authors":"Shumei Chen , Xukun Peng , Chunfa Liao , Xinyu Wu , Xu Wang , Liqing Li , Jinwanxiang Liu , Yunfen Jiao","doi":"10.1016/j.calphad.2025.102863","DOIUrl":"10.1016/j.calphad.2025.102863","url":null,"abstract":"<div><div>The ionic behavior in the LiF-PrF<sub>3</sub>-Pr<sub>6</sub>O<sub>11</sub> melt system is of critical importance for the praseodymium reduction process. This study investigates the effects of the LiF/PrF<sub>3</sub> molar ratio (CR, <em>n</em>(LiF)/<em>n</em>(PrF<sub>3</sub>)) and temperature on the ionic species and their concentrations in melt through quantum chemical calculations and thermodynamic analysis. The results indicate that in the LiF-PrF<sub>3</sub> melt, the dominant anions are [PrF<sub>4</sub>]<sup>-</sup>, [PrF<sub>6</sub>]<sup>3-</sup>, [PrF<sub>7</sub>]<sup>4-</sup>, [Pr<sub>2</sub>F<sub>7</sub>]<sup>-</sup> and F<sup>−</sup>. As the CR increases, the melt tends to form [PrF<sub>x</sub>]<sup>3−x</sup> anions with higher fluoride coordination numbers. With rising temperature, the complex ions in the melt transform into simpler ionic species. Upon dissolving of Pr<sub>6</sub>O<sub>11</sub> in the LiF-PrF<sub>3</sub> melt, the predominant anionic species formed are [PrOF<sub>6</sub>]<sup>5-</sup>, [Pr<sub>2</sub>OF<sub>5</sub>]<sup>-</sup>, [Pr<sub>2</sub>OF<sub>8</sub>]<sup>4-</sup>, [Pr<sub>2</sub>OF<sub>9</sub>]<sup>5-</sup> and [Pr<sub>2</sub>OF<sub>10</sub>]<sup>6-</sup>. An increase in CR promotes the transformation of [Pr<sub>2</sub>OF<sub>x</sub>]<sup>4−x</sup> anions into structures with higher fluoride coordination numbers. Simultaneously, the content of [PrOF<sub>6</sub>]<sup>5-</sup> anions increases progressively, and when the CR exceeds 3, [PrOF<sub>6</sub>]<sup>5-</sup> becomes the dominant anionic species in the melt. Increasing the melt temperature inhibits the coordination reactions of [Pr<sub>2</sub>OF<sub>x</sub>]<sup>4−x</sup> anions and accelerates their dissociation into [PrOF<sub>x</sub>]<sup>1−x</sup> anions.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102863"},"PeriodicalIF":1.9,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144738206","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 assessment of the quaternary Cr–Fe–H–Zr system 四元Cr-Fe-H-Zr体系的热力学评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-28 DOI: 10.1016/j.calphad.2025.102861

Tuan-Minh Vu , Caroline Toffolon-Masclet , Jean-Marc Joubert

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Phase diagram and thermodynamic modeling of the Sb-O system Sb-O体系的相图和热力学建模

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-25 DOI: 10.1016/j.calphad.2025.102860

Shu Li , Wenjie Wei , Boya Zhang , Zhanmin Cao

引用次数: 0

XTDB, an XML based format for Calphad databases XTDB，一种基于XML的calphhad数据库格式

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-23 DOI: 10.1016/j.calphad.2025.102849

Bo Sundman , Fabio Miani , Axel van de Walle , Bengt Hallstedt , Ursula R. Kattner , Florian Tang , Taichi Abe , Reza Naraghi , Erwin Povoden-Karadeniz , Aurelie Jacob , Shuanglin Chen , Richard Otis , Kazuhisa Shobu , Malin Selleby , Alexander Pisch

{"title":"XTDB, an XML based format for Calphad databases","authors":"Bo Sundman , Fabio Miani , Axel van de Walle , Bengt Hallstedt , Ursula R. Kattner , Florian Tang , Taichi Abe , Reza Naraghi , Erwin Povoden-Karadeniz , Aurelie Jacob , Shuanglin Chen , Richard Otis , Kazuhisa Shobu , Malin Selleby , Alexander Pisch","doi":"10.1016/j.calphad.2025.102849","DOIUrl":"10.1016/j.calphad.2025.102849","url":null,"abstract":"<div><div>The calculation of phase diagram (Calphad) method uses models that depend on assessed parameters to describe the thermodynamic properties of materials. These model parameters are assessed by researchers and students using experimental and theoretical data on binary and ternary systems that can be merged to multicomponent databases and used to calculate properties and simulate processes for a wide range of materials.</div><div>There are several different software using the Calphad method for calculations and they may use slightly different models and database formats. This paper will provide a short background on the current state of database development and proposes a new format based on the eXtensive Markup Language (XML) as a unified database format. This change is particularly important as several new models for the pure elements are currently being introduced in the Calphad databases.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102849"},"PeriodicalIF":1.9,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144687100","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 modeling of the Au-Sn-X (X=Bi, Zn, Ni) ternary systems Au-Sn-X （X=Bi, Zn, Ni）三元体系的热力学模型

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-22 DOI: 10.1016/j.calphad.2025.102859

M. Li, M.H. Rong, Y. Wu, P.F. Tan, J. Wang

{"title":"Thermodynamic modeling of the Au-Sn-X (X=Bi, Zn, Ni) ternary systems","authors":"M. Li, M.H. Rong, Y. Wu, P.F. Tan, J. Wang","doi":"10.1016/j.calphad.2025.102859","DOIUrl":"10.1016/j.calphad.2025.102859","url":null,"abstract":"<div><div>The phase equilibria and thermodynamic properties of Au-Sn-based alloys are of great significance for designing Au-based alloys as lead-free solders to replace high-lead solders. In this work, based on the experimental data reported in the literature, thermodynamic parameters of AuSn<sub>2</sub> and AuSn<sub>4</sub> in the Au-Sn binary system were modified. The calculated phase diagram and thermodynamic properties of the Au-Sn binary system are in good agreement with the experimental results. Furthermore, by combining the updated calculations of the Au-Sn binary system in this work with the previous assessments of the Au-Bi, Au-Zn, Au-Ni, Sn-Bi, Sn-Zn and Sn-Ni binary systems, thermodynamic modeling of the Au-Sn-X (X = Bi, Zn, Ni) ternary systems was conducted using the CALPHAD method. The liquidus projections, isothermal sections and vertical sections of the Au-Sn-X (X = Bi, Zn, Ni) ternary systems were calculated, which are in good agreement with the reported experimental data. The reasonable thermodynamic parameters of the Au-Sn-X (X = Bi, Zn, Ni) ternary systems were obtained in this work, which would provide a good foundation for further establishing a compatible thermodynamic database of multi-component Au-Sn-based alloy systems to design novel lead-free solders.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102859"},"PeriodicalIF":1.9,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144680185","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Diffusivities and atomic mobilities in the fcc phase Ni-Fe-X (X=Mo, W) system fcc相Ni-Fe-X （X=Mo， W）体系的扩散率和原子迁移率

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-21 DOI: 10.1016/j.calphad.2025.102857

Xinming Wang , Jia Liu , Jingxian Hu , Weimin Bai , Ying Ran , Fucheng Yin , Lebin Zhao , Jinhui Tang

{"title":"Diffusivities and atomic mobilities in the fcc phase Ni-Fe-X (X=Mo, W) system","authors":"Xinming Wang , Jia Liu , Jingxian Hu , Weimin Bai , Ying Ran , Fucheng Yin , Lebin Zhao , Jinhui Tang","doi":"10.1016/j.calphad.2025.102857","DOIUrl":"10.1016/j.calphad.2025.102857","url":null,"abstract":"<div><div>Ni-based superalloys have excellent high-temperature strength, oxidation resistance and creep resistance. Mo, Fe and W are important γ phase stable elements in nickel-based superalloys. The diffusion behavior of alloying elements in fcc phase Ni-Fe-X (X = Mo, W) alloys plays an important role in the microstructure evolution and material fabrication of Ni-based superalloys. In this work, the diffusion coefficients of the fcc Ni-Fe-X (X = Mo, W) system were determined by using the diffusion couple technique and the Whittle-Green method, and the atomic mobilities were evaluated based on the CALPHAD technique with the DICTRA module of the Thermo-calc software. Based on the evaluated mobility parameters, the calculation of diffusion coefficients and simulation of the diffusion processes of the diffusion couples were carried out to verify the accuracy of the parameters. The calculated diffusion coefficients and predicted composition-distance profiles and diffusion paths show good agreement with the experimental results.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102857"},"PeriodicalIF":1.9,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144672079","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Experimental investigation and thermodynamic re-assessment of the Fe-Co-W phase diagram Fe-Co-W相图的实验研究与热力学再评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-18 DOI: 10.1016/j.calphad.2025.102856

C.B. Li, Z.Q. Wang, L.D. Ye, J.F. Wu, K.G. Wang, L.B. Liu, L.G. Zhang

引用次数: 0

Experimental investigation and thermodynamic calculation of the Si-Zr-Ag ternary system Si-Zr-Ag三元体系的实验研究与热力学计算

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-12 DOI: 10.1016/j.calphad.2025.102858

Zhaohui Long , Shan Yang , Lunjun Gong , Hong Bo , Cong Li , Haohan She , Fucheng Yin

{"title":"Experimental investigation and thermodynamic calculation of the Si-Zr-Ag ternary system","authors":"Zhaohui Long , Shan Yang , Lunjun Gong , Hong Bo , Cong Li , Haohan She , Fucheng Yin","doi":"10.1016/j.calphad.2025.102858","DOIUrl":"10.1016/j.calphad.2025.102858","url":null,"abstract":"<div><div>The phase equilibria in the Si-Zr-Ag ternary system at 650 °C and 750 °C were investigated using the equilibrated alloy approach. Scanning electron microscopy equipped with energy dispersive spectroscopy (SEM-EDS) and X-ray diffraction (XRD) have been applied to characterize the phase constitution of the alloys. At 650 °C and 750 °C, Six three-phase regions have been detected. The ternary compounds τ<sub>1</sub> and τ<sub>2</sub> were found in the two isothermal sections. τ<sub>1</sub> was identified as a body-centered cubic structure by transmission electron microscopy (TEM) analysis, with the lattice parameters determined as a = 0.3738 nm, α = β = γ = 90°. Based on the experimental results on phase equilibrium, the CALPHAD approach was used to develop the thermodynamic description of the Si-Zr-Ag ternary system. The calculated isothermal sections show excellent agreement with the experimental ones. Then, the liquidus projection was predicted with the obtained thermodynamic parameters.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102858"},"PeriodicalIF":1.9,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144611619","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

aiMP and aiOQ databases in FactSage: Materials informatics relying on ab initio, machine learning and CALPHAD data FactSage中的aiMP和aiOQ数据库：基于从头算、机器学习和CALPHAD数据的材料信息学

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-10 DOI: 10.1016/j.calphad.2025.102838

C. Frueh, C. Aras, Ö. Büyükuslu, M. to Baben

{"title":"aiMP and aiOQ databases in FactSage: Materials informatics relying on ab initio, machine learning and CALPHAD data","authors":"C. Frueh, C. Aras, Ö. Büyükuslu, M. to Baben","doi":"10.1016/j.calphad.2025.102838","DOIUrl":"10.1016/j.calphad.2025.102838","url":null,"abstract":"<div><div>aiMP and aiOQ are databases derived from the 0 K density functional theory (DFT) calculations data stored in the Materials Project and Open Quantum Materials Database (OQMD) repositories, respectively. aiMP and aiOQ databases rely on methods to process 0 K DFT data using machine learning models trained on thousands of compounds. These models adjust formation enthalpies to improve consistency with existing CALPHAD (CALculation of PHAse Diagrams) databases and predict thermodynamic properties such as entropy and heat capacity as functions of temperature.</div><div>This work demonstrates three Materials Informatics applications of large-scale CALPHAD-compatible databases enabled by automated workflows.</div><div>First, a comparison was made between the SGTE Pure Substance database (SGPS), containing 3927 compounds, and the aiMP database, which includes overlapping entries for 1519 compounds. For these overlapping compounds, the enthalpy of formation, entropy at 298 K, and heat capacity at 298 K were analyzed. Any discrepancies exceeding the inherent error of the machine learning models were flagged. A literature survey was then conducted for compounds with larger discrepancies and erroneous data was confirmed in approximately 0.7% of the SGPS data.</div><div>Second, the aiMP database was used to estimate phase diagrams and identify potential new coating materials for SiC/SiC composites, which are under investigation as accident-tolerant fuel cladding materials.</div><div>Finally, it is shown that aiMP can serve as a starting point for both traditional and automated CALPHAD modeling. Three examples were explored Al-Ca, Mg-Si, and Ca-Li. These examples highlight the versatility of machine learning-enhanced thermodynamic databases in accelerating material discovery and improving database reliability.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102838"},"PeriodicalIF":1.9,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144588725","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

PanEvolution: Integrating CALPHAD, microstructure modeling, and finite element method PanEvolution：整合CALPHAD，微观结构建模和有限元方法

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-09 DOI: 10.1016/j.calphad.2025.102851

Weisheng Cao , Fan Zhang , Kamalnath Kadirvel , Shuanglin Chen , Eric Payton , Matthew Krug

{"title":"PanEvolution: Integrating CALPHAD, microstructure modeling, and finite element method","authors":"Weisheng Cao , Fan Zhang , Kamalnath Kadirvel , Shuanglin Chen , Eric Payton , Matthew Krug","doi":"10.1016/j.calphad.2025.102851","DOIUrl":"10.1016/j.calphad.2025.102851","url":null,"abstract":"<div><div>This paper introduces PanEvolution, a modeling platform that integrates CALPHAD, microstructure modeling, and finite element method (FEM). This work represents the third generation of Pandat software, designed to simulate the microstructure evolution of metallic materials during conventional manufacturing processes. The key features of PanEvolution include: (1) direct coupling of CALPHAD with various FEM software packages. This enables FEM packages to obtain accurate input of phase information for multi-component alloys and perform simulations of microstructure evolution for technically important metallic alloys, including precipitation, recrystallization, grain growth, and coarsening, during conventional manufacturing processes such as forging and rolling. (2) an open architecture that facilitates the easy replacement and swapping of fast-acting microstructure models. This enables microstructure evolution and property models developed by academia or industry to be easily integrated into the PanEvolution platform to maximize their value in industrial applications.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102851"},"PeriodicalIF":1.9,"publicationDate":"2025-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144579832","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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