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

{"title":"The SGTE collection of binary datasets","authors":"Bengt Hallstedt","doi":"10.1016/j.calphad.2025.102833","DOIUrl":"10.1016/j.calphad.2025.102833","url":null,"abstract":"<div><div>SGTE has collected (and also produced) binary assessments since the 1980's. This was documented with about 450 binary systems in five volumes of the Landolt-Börnstein series. These volumes were accompanied by a database with which the phase diagrams could be calculated, but the database itself was encrypted. It is now time to make the SGTE collection of binary datasets publicly available. The collection now contains 2773 datasets from 1238 different binary systems. By providing this collection in open form it is hoped that Calphad modelling of, in particular, ternary and higher order systems can be further promoted.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102833"},"PeriodicalIF":1.9,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143937795","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 of the OpenCalphad software to optimization of the Au-Mg system","authors":"Wojciech Gierlotka ,&nbsp;Adam Dębski ,&nbsp;Władysław Gąsior ,&nbsp;Roman Dębski ,&nbsp;Magda Pęska ,&nbsp;Marek Polański","doi":"10.1016/j.calphad.2025.102835","DOIUrl":"10.1016/j.calphad.2025.102835","url":null,"abstract":"<div><div>Ab initio calculations were used to determine the energy of formation, the molar specific heat at constant pressure of intermetallic phases, the change in the enthalpy of mixing of liquid solutions, and the phase equilibrium diagram for the gold-magnesium system. The calculations of the mixing enthalpy change of liquid Au-Mg solutions were conducted with the use of the VASP program and the density functional method (DFT), the parameterized pseudopotential functional of the general gradient approximation (GGA), the projector-amplified wave method (PAW), the ab initio molecular dynamics method (AIMD) and the Miedema model.</div><div>The calculated thermodynamic data, combined with existing literature on phase equilibria, were utilized to optimize the binary Au-Mg system. The thermodynamic optimization was performed using the OpenCalphad software. The resulting consistent set of Gibbs energies can serve as a reliable foundation for future research and development involving this binary system and for modeling the phase equilibria for the multicomponent systems with Au and Mg components.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102835"},"PeriodicalIF":1.9,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143937794","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 diagram evaluation and experimental characterization of the Al-Bi-Ge ternary system","authors":"Veljko Minic ,&nbsp;Miljana Popovic ,&nbsp;Milena Zecevic ,&nbsp;Jelena Miladinovic ,&nbsp;Aleksandar Djordjevic","doi":"10.1016/j.calphad.2025.102834","DOIUrl":"10.1016/j.calphad.2025.102834","url":null,"abstract":"<div><div>In this work, the ternary system Al-Bi-Ge has been studied. Phase diagrams were calculated using Pandat software while experimentally tested alloys come from three vertical and two isothermal sections. The three vertical sections Al-BiGe, Bi-AlGe and Ge-AlBi were investigated by differential thermal analysis (DTA) and experimental phase diagrams were compared with calculated ones based on the experimental results. Selected alloys from the isothermal section at 400 °C and as-cast samples were investigated by X-ray diffraction (XRD) and energy dispersive spectrometry (EDS). The microstructure of the investigated samples was characterized by optical microscopy (OM) and the scanning electron microscopy (SEM). The microstructure of all samples annealed at 400 °C, consists of three phases L, (Al) and (Ge), while in the microstructure of as-cast samples phases (Al), (Bi) and (Ge) are detected. Microstructure of as-cast samples were compared with calculated isothermal section at 25 °C. Brinell hardness, electrical conductivity and electrical resistivity were measured for selected ternary alloys. Based on the experimental values and using a suitable mathematical model, these properties were predicted by RSM methodology for all composition ranges.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102834"},"PeriodicalIF":1.9,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899529","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 determination and thermodynamic description of the Fe–Nb–Zr system","authors":"Ziyu Cao ,&nbsp;Lei Zou ,&nbsp;Huimin Zheng ,&nbsp;Cuiping Guo ,&nbsp;Zhenmin Du","doi":"10.1016/j.calphad.2025.102831","DOIUrl":"10.1016/j.calphad.2025.102831","url":null,"abstract":"<div><div>In the Fe–Nb–Zr system, six primary solidification regions were identified in the liquidus surface projection by analyzing microstructures and phase constituents of 26 as-cast alloys. The equilibrium areas of 4 three phases and 7 two phases were determined by measuring the phase constituents of 24 equilibrated alloys at 1273 K. The solubility of Nb in Fe₂₃Zr₆ and λ₂ at 1273 K was ∼0.7 and 9.0 at. %, respectively, and that of Zr in μ and λ₁ at 1273 K was ∼8.1 and 38.4 at. %, respectively. The compound τ with NiTi₂ structure was confirmed to be stable at 1273 K, and the homogeneity range of Nb was ∼10.1–16.8 at. %. Combining the experimental results in literature and those of the current study, the Fe–Nb–Zr system was assessed by CALPHAD method. A set of self-consistent reliable thermodynamic parameters was derived.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102831"},"PeriodicalIF":1.9,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143882135","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":"Ternary compounds and phase equilibria at 320 °C of the Mg–Zn–La system in the region below 50 at%La","authors":"Peisheng Wang ,&nbsp;Hui Luo ,&nbsp;Wei He ,&nbsp;Honghui Xu","doi":"10.1016/j.calphad.2025.102832","DOIUrl":"10.1016/j.calphad.2025.102832","url":null,"abstract":"<div><div>Accurate phase diagrams are indispensable to boost the development of novel magnesium alloys. Up to now, however, there are still tremendous uncertainties about the number of the stable ternary compounds and related phase relationships in the Mg–Zn–La system. The Mg–Zn–La phase diagram at 320 °C in the region of &lt;50 at% La was investigated by using 45 equilibrated alloys. Ten ternary compounds (labeled as τ₁ to τ₁₀) were found and their homogeneity ranges were measured. Two of the ternary compounds, i.e. τ₁ (space group Cmc2₁) and τ₈ (space group Immm), are identified to be the reported τ₁-La(Mg,Zn)₁₁ and La₃(Mg,Zn)₁₁ in literature, respectively. The remaining eight ternary compounds (τ₂ to τ₇, τ₉ and τ₁₀) are newly found in the present work. The lattice parameters for five of the ternary compounds (τ₁ to τ₃, τ₆ and τ₈) were calculated with the Jade 6.5 software, based on the XRD patterns. The LaMg₂ phase was found at 320 °C and could be tentatively considered as a stabilized ternary phase with the third elements. Both the τ₉ and τ₁₀, which are in phase equilibrium with the (Mg) matrix and very close to the Mg-Zn side, are expected to act as important strengthening phases in the Mg-Zn based alloys.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102832"},"PeriodicalIF":1.9,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874279","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 in the Co–Ta–W system at 1373 and 1473 K","authors":"Juwei Chen ,&nbsp;Dawei Wei ,&nbsp;Yue Ma ,&nbsp;Wenli Bao","doi":"10.1016/j.calphad.2025.102828","DOIUrl":"10.1016/j.calphad.2025.102828","url":null,"abstract":"<div><div>The phase equilibria of the Co–Ta–W system at 1373 K and 1473 K were determined using scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), and X-ray diffraction (XRD), two isothermal sections were constructed. Four three-phase regions at 1373 K were identified and three three-phase regions at 1473 K were determined. At heat-treatment temperature of 1373 K, the solid solubility of W in λ₂ and Co₇Ta₆ were measured to be about 23.3 at.% and 11.9 at.%, respectively, while the solubility of Ta in Co₇W₆ was about 13.7 at.%. And Ta-stabilized Co₃W phase was stable at 1373 K. At heat-treatment temperature of 1473 K, the solid solubility of W in λ₂, Co₇Ta₆, and CoTa₂ were measured to be about 23.8 at.%, 15.7 at.%, and 3.9 at.%, respectively. No new phase was found in this work.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102828"},"PeriodicalIF":1.9,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855207","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":"CALPHAD-guided suppression of detrimental Fe-containing phases in secondary aluminum alloys","authors":"Chuan Zhang ,&nbsp;Alan A. Luo ,&nbsp;Fan Zhang","doi":"10.1016/j.calphad.2025.102830","DOIUrl":"10.1016/j.calphad.2025.102830","url":null,"abstract":"<div><div>Recycling aluminum alloys provides significant economic and environmental advantages, yet the formation of Fe-containing intermetallic phases, particularly the brittle β-AlFeSi phase, in secondary (recycled) aluminum alloys presents challenges to their mechanical and corrosion properties. This study investigates the role of Cr and Mn additions in suppressing these detrimental phases in the Al-Si-Fe system based on CALPHAD modeling and experimental validation. The findings highlight the effectiveness of CALPHAD simulations in accurately predicting as-cast microstructures and sludge formation temperatures for the alloys examined in this study, as well as those reported in the literature. The addition of Cr and Mn promotes the stabilization of the α-Al₁₅M₃Si₂ phase and inhibits the formation of the detrimental β-AlFeSi phase. Furthermore, virtual experiments were carried out to identify optimal compositional and thermal conditions for efficient recycling. A model relating Fe content to optimal Cr and Mn additions for industrial recycling, expressed as <span><math><mrow><mi>w</mi><mrow><mo>(</mo><mrow><mi>F</mi><mi>e</mi></mrow><mo>)</mo></mrow><mo>=</mo><msqrt><mrow><mn>0.9</mn><mo>∗</mo><msup><mrow><mi>w</mi><mrow><mo>(</mo><mrow><mi>M</mi><mi>n</mi></mrow><mo>)</mo></mrow></mrow><mn>2</mn></msup><mo>+</mo><mn>0.4</mn><mo>∗</mo><msup><mrow><mi>w</mi><mrow><mo>(</mo><mrow><mi>C</mi><mi>r</mi></mrow><mo>)</mo></mrow></mrow><mn>2</mn></msup></mrow></msqrt><mo>+</mo><mn>0.4</mn></mrow></math></span> is proposed to guide compositional adjustments. This integrated approach, coupling experimental validation with thermodynamic modeling, highlights the effectiveness of CALPHAD in addressing the Fe impurity challenges and enhancing the sustainability of aluminum alloy recycling.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102830"},"PeriodicalIF":1.9,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143839096","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":"Interdiffusion coefficients and atomic mobilities in the bcc phase of the Ti-Fe-Mo system","authors":"Hongyu Zhang ,&nbsp;Zhe Yuan ,&nbsp;Fali Liu ,&nbsp;Weimin Bai ,&nbsp;Yuan Yuan ,&nbsp;Maohua Rong ,&nbsp;Jiang Wang ,&nbsp;Ligang Zhang ,&nbsp;Libin Liu","doi":"10.1016/j.calphad.2025.102829","DOIUrl":"10.1016/j.calphad.2025.102829","url":null,"abstract":"<div><div>Establishing the atomic mobility database for the Ti-Fe-Mo system is essential for analyzing and simulating diffusion-controlled processes in novel low-cost biomedical titanium alloys. In this study, twelve sets of diffusion couples were prepared at annealing temperatures of 1273 K, 1323 K, and 1373 K, with annealing time of 24 h, 10 h, and 6 h, respectively. The compositional distance profiles at the diffusion couple interfaces were measured using an Electro Probe Micro-Analysis (EPMA). Numerical inverse methods were applied to calculate diffusion coefficients in a high-throughput method, complemented by the Matano-Kirkaldy approach to determine diffusion coefficients at diffusion couple intersections. The results from both methods demonstrated strong agreement. Based on accurate thermodynamic descriptions and diffusion coefficients, the kinetic parameters of the Ti-Fe-Mo sub-binary systems were re-evaluated. Using HitDIC software in conjunction with compositional distance profiles, the atomic mobility database for this system was ultimately established. Additionally, the frequency factor and activation energy, vary with composition, can be derived using the Arrhenius equation.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102829"},"PeriodicalIF":1.9,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143829649","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":"Investigation of diffusivities and mechanical properties in BCC Ti rich Ti-Zr-Ta system","authors":"Yuwei Ning ,&nbsp;Fali Liu ,&nbsp;Xiaoma Tao ,&nbsp;Guanglong Xu ,&nbsp;Hongmei Chen ,&nbsp;Yifang Ouyang ,&nbsp;Yong Du","doi":"10.1016/j.calphad.2025.102827","DOIUrl":"10.1016/j.calphad.2025.102827","url":null,"abstract":"<div><div>In this work, a combination of diffusion couple technique and nanoindentation were employed to investigate the diffusion behaviors and mechanical properties of Ti-Zr-Ta alloys annealed at 1373 K for 26 h. The experiments focused on Ti-rich body-centered cubic (BCC) Ti-Zr-Ta ternary alloys. Diffusion coefficients were determined using the Whittle-Green and generalized Hall methods, while nanoindentation was utilized to characterize Young's modulus and hardness of the alloys. The results indicate that the diffusion rate of Zr is considerably higher than that of Ta, and the diffusion rate of both elements exhibits a strong dependence on concentration. The mechanical testing results demonstrate a significant increase in the hardness and Young's modulus of the alloy as the Ta content increases. In contrast, the Zr content shows a relatively limited effect on hardness and Young's modulus. These results provide an essential reference for further optimization of the microstructure and mechanical properties of Ti-Zr-Ta alloys at elevated temperatures.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143783489","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":"Optimization of heat capacities of wurtzite phases as a single system and thermodynamic properties of nihonium nitride","authors":"V.P. Vassiliev ,&nbsp;C.M. Stanley","doi":"10.1016/j.calphad.2025.102824","DOIUrl":"10.1016/j.calphad.2025.102824","url":null,"abstract":"<div><div>In this work, two independent methods were used to describe the heat capacity of reference compounds with the wurtzite structure, as well as their isostructural analogs of fourth group elements in the solid state: 1) a semi-empirical method using a multiparameter function and 2) a method based on the density functional theory. In the first method, to describe a set of isostructural experimental data <em>C</em>_<em>p</em><em>(T)</em> of substances in the solid state, a description of each individual phase was carried out in the first approximation, and then, after finding a set of its fitting parameters <em>(X)</em>, a description of the entire set of data as an integral system, where the set of each individual fitting parameter was described by a polynomial equation of functions included in the multiparameter family with the best description of the set of all data. The parameters of unexplored substances were found by interpolation of the multiparameter function. The fitting parameters <em>(X)</em> are a function of the atomic number of the elements Si, Ge, Sn, Pb, and Fl or the half-sum of the atomic numbers of the binary phases A^IIIB^V: B, Al, Ga, Tl, and Nh with the element germanium having a characteristic point for the set of parameters <em>(X)</em> depending on the atomic number. For each substance, the parameters are found by minimizing the discrepancy between the theoretical dependence <em>C</em>_<em>p</em><em>(T)</em> and the corresponding experimental data. According to the fine structure constant (α = 1/137) (or Sommerfeld constant), there are no other elements in this group. Therefore, the limiting heat capacity of the wurtzite phases is at element 114 (¹¹⁴Fl) and has a value of <em>C</em>_<em>p</em> = 30.5 ± 0.3 J · mol-at⁻¹ · K⁻¹.</div><div>The second method allows us to describe the heat capacities (C_p) for these materials using a new first-principles method based on the density functional theory. This method, called the Beyond Quasi-Harmonic method, includes all anharmonic vibrations - volume changes and phonon-phonon interactions. Our calculated values for III-V compounds with wurtzite and sphalerite structures show good agreement between the two methods.</div><div>This work also presents optimized thermodynamic properties, Gibb's energy, enthalpy and entropy of formations, as well as standard entropy and melting point of III-V nitrides, including nihonium nitride.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102824"},"PeriodicalIF":1.9,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776558","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}