Calphad-computer Coupling of Phase Diagrams and Thermochemistry最新文献

{"title":"Phase diagram and thermodynamic modeling of the Sb-O system","authors":"Shu Li ,&nbsp;Wenjie Wei ,&nbsp;Boya Zhang ,&nbsp;Zhanmin Cao","doi":"10.1016/j.calphad.2025.102860","DOIUrl":"10.1016/j.calphad.2025.102860","url":null,"abstract":"<div><div>A comprehensive review and evaluation of the phase equilibrium and thermodynamic properties of the Sb-O system across its entire compositional range was provided. Controversial issues were addressed through additional experimental studies, including the transition temperatures between the α and β phases of Sb₂O₃, the eutectic temperature of β-Sb₂O₃ and α-Sb₂O₄ to liquid, and the decomposition products of Sb₆O₁₃. Using the CALPHAD method, the liquid phase and three stable antimony oxides (Sb₂O₃, Sb₂O₄, and Sb₆O₁₃) were modeled. The liquid phase, from metallic liquid to oxide melt, is described by a modified Quasichemical model that accounts for the strong short-range order in the oxide liquid at the Sb₂O₃ composition. The final established Sb-O phase diagram at 1 atm, which can accurately reproduce all available thermodynamic and phase equilibrium data, is presented.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102860"},"PeriodicalIF":1.9,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144702609","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}

{"title":"Experiment investigation and thermodynamic assessment of the ternary Ti-Al-Hf system","authors":"Guangcheng Xiao,&nbsp;Kaige Wang,&nbsp;Lideng Ye,&nbsp;Yueyan Tian,&nbsp;Jifeng Yang,&nbsp;Ligang Zhang,&nbsp;Libin Liu","doi":"10.1016/j.calphad.2025.102865","DOIUrl":"10.1016/j.calphad.2025.102865","url":null,"abstract":"<div><div>Based on experimental data measured by scanning electron microscope (SEM), X-ray diffraction (XRD) and electron probe microanalysis (EPMA), isothermal sections of Ti-Al-Hf at 900 °C and 1100 °C were established. A total of four three-phase regions and eight two-phase regions were found at the two temperatures, and a ternary compound τ was also found. The maximum solubility of Ti₂Al₅ for Hf at 900 °C was obtained, and the maximum solubility of binary compounds TiAl, TiAl₂, HfAl₂, Hf₂Al for the third element and Al, Hf, Ti in the τ phase was also measured. Based on the experimental data, the thermodynamic evaluation of the Ti-Al-Hf system was carried out using the CALPHAD(CALculation of PHAse Diagrams) method for two isothermal sections. The liquid phase, Bcc phase and Hcp phase were modeled using the substitutional solution model, and the ternary phase τ was treated as a stoichiometric compound. Its thermodynamic model was defined as (Hf)₂(Al)₂(Ti)₁. The final calculation results were in good agreement with the experimental results, including phase equilibrium and alloy composition.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102865"},"PeriodicalIF":1.9,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144828272","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}

{"title":"PanEvolution: Integrating CALPHAD, microstructure modeling, and finite element method","authors":"Weisheng Cao ,&nbsp;Fan Zhang ,&nbsp;Kamalnath Kadirvel ,&nbsp;Shuanglin Chen ,&nbsp;Eric Payton ,&nbsp;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":"2025-09-01","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}

{"title":"Diffusivities and atomic mobilities in the fcc phase Ni-Fe-X (X=Mo, W) system","authors":"Xinming Wang ,&nbsp;Jia Liu ,&nbsp;Jingxian Hu ,&nbsp;Weimin Bai ,&nbsp;Ying Ran ,&nbsp;Fucheng Yin ,&nbsp;Lebin Zhao ,&nbsp;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":"2025-09-01","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}

{"title":"Phase equilibria, phase structure and phase transition of Y-Fe-B alloys: Experimental investigation and thermodynamic calculation","authors":"Weifeng Cheng ,&nbsp;Jiang Wang ,&nbsp;Qingrong Yao ,&nbsp;Qing Chen ,&nbsp;Guanghui Rao ,&nbsp;Huaiying Zhou","doi":"10.1016/j.calphad.2025.102866","DOIUrl":"10.1016/j.calphad.2025.102866","url":null,"abstract":"<div><div>The phase equilibria of the Y-Fe-B ternary system were investigated using scanning electron microscopy coupled with energy dispersive spectroscopy (SEM-EDS) and X-ray diffraction (XRD). Six ternary intermetallic compounds were identified through SEM-EDS analysis and XRD Rietveld refinements: Y₂Fe₁₄B (Nd₂Fe₁₄B-type structure and space group <em>P</em>4_<em>2</em><em>/mnm</em>), YFe₄B₄ (Nd_1+ϵFe₄B₄-type structure and space group <em>Pccn</em>), YFe₂B₂ (CeAl₂Ga₂-type structure and space group <em>I</em><em>4</em><em>/mmm</em>), YFeB₄ (YCrB₄-type structure and space group <em>Pbam</em>), Y₅Fe₂B₆ (Pr₅Co₂B₆-type structure and space group <em>R-3m</em>) and Y₃FeB₇ (Y₃ReB₇-type structure and space group <em>Cmcm</em>). The solidification microstructure, phase compositions and phase transitions of Y_<em>x</em>Fe_{94-<em>x</em>}B₆ and Y_11.7Fe_{88.3-<em>x</em>}B_<em>x</em> as-cast alloys were examined using SEM-EDS and differential scanning calorimetry (DSC). Furthermore, by integrating the previous calculations of the Y-Fe and Fe-B binary systems with the results determined in this study and reported in the literature, thermodynamic calculation of the Y-Fe-B ternary system was conducted by means of the CALPHAD method, based on the present optimization of the Y-B binary system. The calculated phase diagrams and thermodynamic properties of the Y-B binary system are in good agreement with the reported results, while the calculated vertical and isothermal sections of the Y-Fe-B ternary system are consistent with the experimental data. Finally, the available thermodynamic parameters for the Y-Fe-B ternary system were obtained, providing a robust foundation to develop a thermodynamic database of magnetic RE-Fe-B-based alloys.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102866"},"PeriodicalIF":1.9,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144889780","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}

{"title":"Experimental investigation and thermodynamic description of binary Er-Si and ternary Al-Si-Er systems","authors":"Jin Tao ,&nbsp;Rui Zhang ,&nbsp;Yuhan Wang ,&nbsp;Zewei Chen ,&nbsp;Shitao Zhang ,&nbsp;Caimin Huang ,&nbsp;Qianxin Long ,&nbsp;Zhao Lu ,&nbsp;Like Tao ,&nbsp;Qingrong Yao ,&nbsp;Jiang Wang","doi":"10.1016/j.calphad.2025.102839","DOIUrl":"10.1016/j.calphad.2025.102839","url":null,"abstract":"<div><div>In this study, thermodynamic optimization of the Er-Si binary system was performed using the CALPHAD method. The calculated phase diagram showed good consistency with existing experimental data. Furthermore, the phase equilibrium of the Al-Si-Er ternary system was investigated via electron probe microanalysis (EPMA) and X-ray diffraction (XRD), building on prior experimental data. Based on the experimental results obtained in this work and literature reports, the thermodynamic parameters of the Al-Si-Er ternary system were optimized. Both calculated isothermal cross section at 600 °C and the vertical cross section along Al₇₀Si₃₀-Al₇₀Er₃₀ (at. %) in the ternary system are in agreement with experimental data, indicating reliability of the thermodynamic description. This work provides essential foundational data for the development of high-performance rare earth Al-Si-Er alloys.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102839"},"PeriodicalIF":1.9,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144243397","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}

{"title":"Thermodynamic investigation on ion structure of LiF-PrF3-Pr6O11 melt","authors":"Shumei Chen ,&nbsp;Xukun Peng ,&nbsp;Chunfa Liao ,&nbsp;Xinyu Wu ,&nbsp;Xu Wang ,&nbsp;Liqing Li ,&nbsp;Jinwanxiang Liu ,&nbsp;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-PrF₃-Pr₆O₁₁ melt system is of critical importance for the praseodymium reduction process. This study investigates the effects of the LiF/PrF₃ molar ratio (CR, <em>n</em>(LiF)/<em>n</em>(PrF₃)) 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-PrF₃ melt, the dominant anions are [PrF₄]^-, [PrF₆]^3-, [PrF₇]^4-, [Pr₂F₇]^- and F⁻. As the CR increases, the melt tends to form [PrF_x]^3−x anions with higher fluoride coordination numbers. With rising temperature, the complex ions in the melt transform into simpler ionic species. Upon dissolving of Pr₆O₁₁ in the LiF-PrF₃ melt, the predominant anionic species formed are [PrOF₆]^5-, [Pr₂OF₅]^-, [Pr₂OF₈]^4-, [Pr₂OF₉]^5- and [Pr₂OF₁₀]^6-. An increase in CR promotes the transformation of [Pr₂OF_x]^4−x anions into structures with higher fluoride coordination numbers. Simultaneously, the content of [PrOF₆]^5- anions increases progressively, and when the CR exceeds 3, [PrOF₆]^5- becomes the dominant anionic species in the melt. Increasing the melt temperature inhibits the coordination reactions of [Pr₂OF_x]^4−x anions and accelerates their dissociation into [PrOF_x]^1−x anions.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102863"},"PeriodicalIF":1.9,"publicationDate":"2025-09-01","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}

{"title":"Multi-objective optimization design of Al-Si alloys based on machine learning","authors":"Yunxuan Zhou ,&nbsp;Zihao Wang ,&nbsp;Wenhui Tao ,&nbsp;Yongkang Sun ,&nbsp;Junjie Wu ,&nbsp;Gang Wang ,&nbsp;Yu Xiu ,&nbsp;Huiyu Ji ,&nbsp;Yulin Liu ,&nbsp;Anping Dong ,&nbsp;Jie Wang ,&nbsp;Jun Wang ,&nbsp;Mengmeng Wang ,&nbsp;Qi Liu","doi":"10.1016/j.calphad.2025.102870","DOIUrl":"10.1016/j.calphad.2025.102870","url":null,"abstract":"<div><div>This study proposes a systematic inverse-design methodology for aluminum alloys, integrating machine learning (ML) with multi-objective optimization. Based on an industrial dataset comprising 3790 alloy records, a database was constructed, incorporating the mass fractions of 14 elements along with 160 weighted atomic descriptors. Forward feature selection identified optimal descriptor subsets-19 features for Brinell hardness(HB) and 14 for electrical conductivity(EC). A comparative assessment of several regression algorithms identified Extreme Gradient Boosting (XGBoost) as the most accurate predictor. The optimized XGBoost models were coupled with the expected-improvement (EI) criterion to construct a multi-objective expected-improvement (MOEI) function, which was subsequently maximized using particle swarm optimization (PSO). This iterative procedure converged on an as-cast alloy composition of Al-5.86Si-1.93Cu-0.56Mn-0.65Mg-0.28Cr-1.67Ni-1.36Zn-0.10Ti-0.92Fe-0.049Sr (wt%), striking an optimal balance between HB and EC. CALPHAD-based thermodynamic calculations and microstructural validation confirmed that the alloy achieves 96.1 HB and 24.4 % IACS. Experimental measurements deviated by less than 3.5 HB and 2.2 % IACS from the predictions, demonstrating that the inverse design workflow can reproduce target properties within experimental uncertainty.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102870"},"PeriodicalIF":1.9,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144893462","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}

{"title":"Thermodynamic reassessment of the Fe–Pt system","authors":"Marino Tanaka ,&nbsp;Mayu Muramatsu ,&nbsp;Machiko Ode ,&nbsp;Taichi Abe","doi":"10.1016/j.calphad.2025.102868","DOIUrl":"10.1016/j.calphad.2025.102868","url":null,"abstract":"<div><div>In this study, the Fe–Pt binary system was critically reassessed by means of the CALPHAD technique for the applications of the next-generation data storage media. The liquid and A2 phases were modeled as substitutional solutions. The fcc-based phases (L1₂–Fe₃Pt, L1₀–FePt, L1₂–FePt_3, and A1) were modeled using the split-compound energy formalism (split-CEF) with four sublattices, where the effect of short-range ordering was taken into account through the reciprocal parameters. The formation enthalpies of the fcc-based phases were reproduced well by introducing the regular terms that represent the second-nearest-neighbor interactions in the fcc lattice. The magnetic excess Gibbs energies described by the Inden model were assessed for the fcc-based ordered and disordered phases. The obtained parameter set in the present work can reproduce satisfactorily the key theoretical and experimental data in this system.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102868"},"PeriodicalIF":1.9,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144916417","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}

{"title":"Phase transformation temperatures of the Sn–In–Ni–Zn quaternary system","authors":"Sinn-wen Chen ,&nbsp;Te-Wei Lin ,&nbsp;Hsin-Chieh Huang ,&nbsp;Cheng-Hsi Ho ,&nbsp;Chuan Zhang ,&nbsp;Jun Zhu","doi":"10.1016/j.calphad.2025.102854","DOIUrl":"10.1016/j.calphad.2025.102854","url":null,"abstract":"<div><div>The Sn–In–Ni–Zn system is an important material system for electronic soldering. Various alloys, such as Sn–In, Sn–Ni, Sn–Zn, and Sn–In–Zn, are frequently used in electronic products. Unexpectedly, it was found that even for these important systems, there are only limited experimental measurements of the liquidus and invariant reaction temperatures. Additionally, there are significant differences between the experimental results and those calculated using the CALPHAD method with various available databases. To tackle these issues, Sn-rich alloys including Sn–Zn, Sn–In, Sn–Ni, Sn–In–Zn, Sn–Ni–Zn, Sn–In–Ni, and Sn–In–Ni–Zn were prepared. Their liquidus temperatures were determined experimentally through thermal analysis combined with holding-quenching experiments, while invariant reaction temperatures were measured using thermal analysis with an internal marker. The uncertainties in the measurements are 3 °C for the liquidus temperatures and 1 °C for the invariant reactions. Although high-quality thermal analysis can determine phase transformation temperatures with an accuracy of up to 1 °C, reliable determination of liquidus temperatures becomes quite challenging when the heat effect is not significant. This may explain why the literature data are inconsistent. These experimental results were subsequently used to refine CALPHAD-type modeling, and phase diagram calculations with better agreement were achieved.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102854"},"PeriodicalIF":1.9,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144518206","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}