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

{"title":"Thermodynamic description of aluminum -cadmium-magnesium system","authors":"Daiman Zhu ,&nbsp;Xiaohan Liu ,&nbsp;Nele Moelans","doi":"10.1016/j.calphad.2025.102881","DOIUrl":"10.1016/j.calphad.2025.102881","url":null,"abstract":"<div><div>A thermodynamic description of the Al-Cd-Mg ternary system has been developed using the CALPHAD (CALculation of PHAse Diagrams) approach, based on critical assessment of the three constituent binary systems: Al-Cd, Al-Mg, and Cd-Mg, and considering available experimental data and information on phase equilibria, crystallography, and constitutional information from literature. The solution phases, liquid, Hcp_A3 and Fcc_A1, are modeled using the Redlich-Kister formalism. Ternary solubilities of the binary phases Al₃Mg₂, Al₁₂Mg₁₇, Al₃₀Mg₂₃ and of the binary ordered phases, Cd₃Mg, CdMg and CdMg₃, are included. Comparisons between calculated results and experimental data for the liquidus projection and two isothermal sections demonstrate good agreement, confirming that the proposed thermodynamic model reliably reproduces the phase equilibria of the Al-Cd-Mg system. A consistent set of thermodynamic parameters has thus been obtained for application in computation assisted Al-Cd-Mg alloy design.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102881"},"PeriodicalIF":1.9,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046915","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":"Application and evaluation of thermodynamic modeling on phase equilibria of the CaO–MgO–SiO2–Al2O3–TiO2 system","authors":"Xiaoshu Wang ,&nbsp;Ning Wang ,&nbsp;Fupeng Liu ,&nbsp;Jinfa Liao ,&nbsp;Baojun Zhao","doi":"10.1016/j.calphad.2025.102880","DOIUrl":"10.1016/j.calphad.2025.102880","url":null,"abstract":"<div><div>Vanadium titanomagnetite (VTM) is a polymetallic ore of significant industrial value, serving as a primary source for iron and vanadium production through high-temperature processes like blast furnace operations. During smelting, the residual components from VTM and flux combine to form CaO-MgO-Al₂O₃-SiO₂-TiO₂ slag systems. Accurate determination of slag liquidus temperatures is crucial for optimizing process parameters in industrial applications. This study employs thermodynamic modeling (FactSage) alongside experimental validation to investigate these properties. The experimental approach involves high-temperature equilibration, rapid quenching, and phase composition analysis using electron probe X-ray microanalysis (EPMA). The results provide critical validation of FactSage predictions regarding liquidus temperatures and solid solution formations in the slag system. These findings offer practical guidance for researchers and blast furnace operators in effectively utilizing FactSage for slag property simulations under operational conditions. Furthermore, the study demonstrates the application of pseudo-binary phase diagrams for slag composition optimization.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102880"},"PeriodicalIF":1.9,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046913","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 modeling of hydrogenation of C14 TiMnx alloys","authors":"Sang-Ho Oh ,&nbsp;MinAh Baek ,&nbsp;Jaemin Wang ,&nbsp;Seughyo Noh ,&nbsp;Minwoo Kang ,&nbsp;Jihye Park ,&nbsp;Do Sung Lee ,&nbsp;Young-Su Lee ,&nbsp;Taewook Na ,&nbsp;Byeong-Joo Lee","doi":"10.1016/j.calphad.2025.102871","DOIUrl":"10.1016/j.calphad.2025.102871","url":null,"abstract":"<div><div>C14 TiMn_x-type alloys are promising hydrogen storage materials. However, their thermodynamic properties during hydrogenation cannot be easily predicted since their thermodynamics has not been modeled. Here, we present a CALPHAD-type thermodynamic description of the C14 TiMn₂-H system. A sublattice model, [Mn,Ti]₂[Mn,Ti]₁[H,Va]₃, was adopted for the C14 phase according to a first-principles calculation, and thermodynamic parameters were assessed using experimental pressure-composition-temperature data. The assessed thermodynamic parameter set reproduces the experimental pressure-composition-temperature data of C14 phases across different compositions. The present work provides a basis for thermodynamic modeling of hydrogenation in multicomponent C14 alloys and will contribute to the efficient design of hydrogen storage materials based on C14 alloys.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102871"},"PeriodicalIF":1.9,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144989560","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":"Summary report of CALPHAD LI –Mannheim, Germany, May 2024","authors":"Hans Jürgen Seifert ,&nbsp;Andre Schneider","doi":"10.1016/j.calphad.2025.102862","DOIUrl":"10.1016/j.calphad.2025.102862","url":null,"abstract":"<div><div>The CALPHAD LI 2024 conference was held in Mannheim, Germany from May 26 to May 31, 2024. We had 203 attendees from 25 countries. The activities in CALPHAD LI included 81 oral presentations, 95 posters, and three software workshops. The topics covered during the conference were gathered in 12 categories.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102862"},"PeriodicalIF":1.9,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145004017","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":"2025-08-30","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":"Development of oxide melt solution calorimetry for transition metal diborides","authors":"Stuart C. Ness ,&nbsp;Tucker Moore ,&nbsp;Steve Kilczewski ,&nbsp;Kristopher Behler ,&nbsp;Matthew Dunstan ,&nbsp;Scott J. McCormack","doi":"10.1016/j.calphad.2025.102867","DOIUrl":"10.1016/j.calphad.2025.102867","url":null,"abstract":"<div><div>Oxide-Melt Solution Calorimetry (OMSC) has been used to investigate standard enthalpies of formation in transition metal diborides, a first for the technique. Formation enthalpies for the Group IV and Group V transition metal diborides have been measured (TiB₂: Δ_fH^⦵ = −280 ± 11 kJ/mol, ZrB₂: Δ_fH^⦵ = −328 ± 10 kJ/mol, NbB₂: Δ_fH^⦵ = −245 ± 12 kJ/mol, HfB₂: Δ_fH^⦵ = −336 ± 11 kJ/mol, TaB₂: Δ_fH^⦵ = −195 ± 25 kJ/mol) and compared with good agreement to literature values. Multiple thermochemical pathway confirmations are reported. This data is required for the development of robust diboride phase diagrams for ultra-high temperature applications.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102867"},"PeriodicalIF":1.9,"publicationDate":"2025-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144904505","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":"2025-08-25","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":"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":"2025-08-22","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":"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":"2025-08-13","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":"Estimation of component activities of ternary liquid alloys by partial radial distribution functions of binary liquid alloys obtained from ab initio molecular dynamics simulation","authors":"Jiulong Hang ,&nbsp;Xiumin Chen ,&nbsp;Yi Lu ,&nbsp;Tianao Zhang ,&nbsp;Dongping Tao","doi":"10.1016/j.calphad.2025.102864","DOIUrl":"10.1016/j.calphad.2025.102864","url":null,"abstract":"<div><div>The key binary parameters of solution thermodynamic models are usually determined by the measured activity data of binary solutions, and then thermodynamic properties of the relevant ternary or even multi-component solutions can be predicted. However, in the absence of experimental data, it is currently still difficult and challenging to determine these parameters reliably. In this paper, the partial radial distribution functions (PRDF) of 9 binary liquid alloys are obtained by ab initio molecular dynamics (AIMD) simulation. Based on the statistical average principle of physical quantities, a simplified expression of the average pair potential energy (APPE) of fluid molecules with PRDF is correctly derived. Then it can be correlated with the binary model parameters of the Regular Solution Model (RSM), the Wilson equation, the Non-Random Two-Liquid equation (NRTL), and the Molecular Interaction Volume Model (MIVM), and their values are determined. Based on this, the component activities of the 9 binary as well as the 4 ternary liquid alloys systems were estimated and compared with those obtained by the fitting parameter method and the Miedema model. The results show that for the 9 binary alloys systems, when the symmetric PRDF method is used, the standard deviation (SD) and the average relative deviation (ARD) of Wilson equation are 0.073 and 25 % respectively; when the asymmetric PRDF method is used, the SD and ARD of RSM are 0.067 and 15 %; when the fitting parameter method is used, the SD and ARD of Wilson equation are 0.016 and 4 %; when the Miedema model is used, its SD and ARD are 0.090 and 35 %, respectively. For the 4 ternary alloys systems, when the symmetric method is used, the SD and ARD of Wilson equation are 0.068 and 16 % respectively; when the asymmetric method is used, the SD and ARD of RSM are 0.061 and 14 %; when the fitting parameter method is used, the SD and ARD of MIVM are 0.028 and 6 %; when the combined method of the Miedema model and the Toop model is used, its SD and ARD are 0.052 and 13 %, respectively. This indicates that the simplified expression of APPE related with PRDF can be used to obtain the key binary parameters of some thermodynamic models for estimating all component activities of ternary or even multi-component liquid alloys in the absence of activity experimental data of binary liquid alloys.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102864"},"PeriodicalIF":1.9,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144770603","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}