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

{"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":"2025-06-01","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":"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":"2025-06-01","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":"DCal.app: A user-friendly tool for tracer and interdiffusion coefficient in FCC/BCC/HCP alloys","authors":"Haiyu Luo,&nbsp;Wensheng Liu,&nbsp;Yunzhu Ma,&nbsp;Chaoping Liang","doi":"10.1016/j.calphad.2025.102811","DOIUrl":"10.1016/j.calphad.2025.102811","url":null,"abstract":"<div><div>The Diffusion Coefficient Calculation software (DCal.app) is a free, user-friendly tool designed to investigate the atomic diffusivity and mobility of the most common alloy structures, like FCC, BCC, and HCP by pre- and post-processing the results of first-principles calculation. The software with intuitive graphical user interface (GUI) enables users to obtain tracer diffusion coefficients, interdiffusion coefficients, and mobility parameters for binary alloys. Additionally, DCal.app can generate the perfect structures of any supercell size, as well as the initial and final defect state structures for each diffusion path based on the analytical diffusion models. The software also provides a way to estimate the key factors in atomic diffusion behavior such as jump frequency, correlation factor, and vacancy concentration. This article offers a concise overview of the current version of DCal.app, including the underlying theory of atomic diffusion, the algorithm, and the various functions it incorporates. Four examples are provided to demonstrate each function in our software. The application of DCal.app optimizes resource efficiency in obtaining the kinetic properties, accelerating research in common alloys with precise mobility database.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102811"},"PeriodicalIF":1.9,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526776","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":"2025-06-01","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":"Thermodynamic study of binary phase diagram iron-selenium","authors":"Ondřej Zobač ,&nbsp;David Novák ,&nbsp;Jana Pavlů ,&nbsp;Martin Friák ,&nbsp;Aleš Kroupa","doi":"10.1016/j.calphad.2024.102774","DOIUrl":"10.1016/j.calphad.2024.102774","url":null,"abstract":"<div><div>The binary phase diagram of the Fe-Se system was modeled by the thermodynamic CALPHAD approach for the first time. The thermodynamic description of this system was mainly based on the available experimental isobaric molar heat capacity of the Fe_1.042Se (β) phase in the temperature range of 25–777 °C and on the published proposed experimental phase diagrams. The formation enthalpies of Fe_1.042Se (β), Fe₇Se₈, Fe₃Se₄, FeSe (δ) and FeSe₂ phases at 25 °C were also implemented into the phase diagram modeling. Magnetic properties and formation energy of the Fe₃Se₄ (γ) phase were theoretically calculated by ab initio methods and implemented in the assessment.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"88 ","pages":"Article 102774"},"PeriodicalIF":1.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143181884","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":"The power of computational thermochemistry in high-temperature process design and optimization: Part 2 – Pyrometallurgical process modeling using FactFlow","authors":"Kyota Poëti ,&nbsp;Juan-Ricardo Castillo-Sánchez ,&nbsp;Ugo Mahue,&nbsp;Vincent Rioux-Frenette,&nbsp;Zineb Squalli-Houssaini,&nbsp;Kentaro Oishi,&nbsp;Jean-Philippe Harvey","doi":"10.1016/j.calphad.2024.102772","DOIUrl":"10.1016/j.calphad.2024.102772","url":null,"abstract":"<div><div>Computational thermochemistry is an essential tool when it comes to the design of new industrial pyrometallurgical processes. It also enables the optimization of existing processes by analyzing the effect of various operating conditions on key indicators such as the metal recovery, the product composition, the direct emissions and the process overall energy balance. The modeling of these complex processes requires the use of multiple streams and equilibrium reactors in order to perform a large series of thermodynamic calculations. It also needs to account for the kinetic limitations of key chemical reactions. Current thermochemical software restricts users to single equilibrium reactor calculations or necessitates advanced programming knowledge to build customized pyrometallurgical processes.</div><div>In this work, we introduce a new process simulation interface called FactFlow, a multi-stream/multi-unit process simulator embedded in the FactSage package. It offers an intuitive and efficient interface for handling streams, performing equilibrium calculations and allowing the use of stream recycling loops. It also uses the extensive thermodynamic databases available in FactSage to describe the energetics of oxides, sulfides, carbides, salts and metallic phases. This new process simulator interface enables the solving of mass and energy balances of a wide range of pyrometallurgical processes related to the primary production of iron and ferroalloys, copper, titanium and more. In this work, this new interface is used to describe four pyrometallurgical processes, i.e. (i) ferrosilicon alloy production using a submerged arc furnace, (ii) the primary production of copper and the impact of E-waste recycling using a Noranda-like process, (iii) the primary titanium production via the Kroll process, and (iv) the production of direct reduction iron ore pellets via the MIDREX process. Results of the simulations performed in this work are systematically compared to data available in the literature.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"88 ","pages":"Article 102772"},"PeriodicalIF":1.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143181093","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational-thermodynamics-based martensite-start temperature models","authors":"Matthew Frichtl ,&nbsp;Sreeramamurthy Ankem","doi":"10.1016/j.calphad.2024.102776","DOIUrl":"10.1016/j.calphad.2024.102776","url":null,"abstract":"<div><div>Thermodynamic models for the austenite-to-martensite phase transformation in steels were developed using the CALculation of PHase Diagrams (CALPHAD) modeling method. Previous modeling efforts from early empirical to more modern machine-learning (ML) models are reviewed and compared with the CALPHAD approach. An open-source, multicomponent thermodynamic database for steels was developed and used for the martensite model is made available for public use and collaboration. CALPHAD-based models for lath, plate, and epsilon martensite, including the effects of prior-austenite grain size, were developed using experimental data for binary and ternary iron alloys. A Gaussian process classification ML model was developed to predict the type of martensite that will form given a steel composition and martensite-start temperature (<span><math><msub><mrow><mi>M</mi></mrow><mrow><mtext>s</mtext></mrow></msub></math></span>) because this information is not always reported with the experimental measurements. The lath and plate models extend previous work using updated thermodynamic assessments and the open-source database while the epsilon model is made available for the first time. The accuracy of each model was also assessed and found to be reasonable compared to the expected experimental error associated with <span><math><msub><mrow><mi>M</mi></mrow><mrow><mtext>s</mtext></mrow></msub></math></span> measurements.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"88 ","pages":"Article 102776"},"PeriodicalIF":1.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143180687","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 phase diagram study of the Ni-rich part of the Ni–Cr–Mo ternary system","authors":"Ryota Nagashima,&nbsp;Masao Takeyama","doi":"10.1016/j.calphad.2025.102802","DOIUrl":"10.1016/j.calphad.2025.102802","url":null,"abstract":"<div><div>Experimental studies were conducted to investigate the phase equilibria of the Ni-rich portion of the Ni–Cr–Mo ternary system using scanning electron microscopy and electron probe microanalysis of heat-treated alloys. Experimental isothermal sections involving L-liquid, γ-Ni, P-NiCrMo, NiMo, Ni₃Mo, and Ni₂(Cr, Mo)-<em>oP</em>6 phases were constructed at temperatures below 1573 K. Two distinct liquid phase regions with varying compositions were observed at 1573 K, indicating a phase separation of the liquid phase (L → L₁ + L₂). This can result in the presence of two ternary eutectic reactions: L₁ → γ + P + NiMo and L₂ → γ + σ + P. The Ni₂Cr phase in the binary system was stabilized by substituted Cr by Mo at temperatures above 200 K. The Ni₂(Cr, Mo)-<em>oP</em>6 single-phase region existed as an island around the composition of Ni–9Cr–24Mo (at.%) at 1073 K. The experimentally identified γ + <em>oP</em>6 + Ni₃Mo and γ + P + <em>oP</em>6 regions suggest that the <em>oP</em>6 phase is formed by a ternary peritectoid reaction (γ + P + Ni₃Mo → <em>oP</em>6). Based on these results, the reaction pathways related to the liquid and <em>oP</em>6 phases in the Ni–Cr–Mo ternary system were modified.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"88 ","pages":"Article 102802"},"PeriodicalIF":1.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143180686","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"HitDIC software with graphical user interface for automatic development of diffusion databases in multicomponent alloys","authors":"Jing Zhong,&nbsp;Haoyue Ling,&nbsp;Shiyao Chen,&nbsp;Jing Yang,&nbsp;Lijun Zhang","doi":"10.1016/j.calphad.2024.102794","DOIUrl":"10.1016/j.calphad.2024.102794","url":null,"abstract":"<div><div>Diffusion databases serve as essential parameters for computational simulations and designs of materials. But how to efficiently acquire diffusion information remains as one challenging task for the construction of material databases. The HitDIC (High-throughput Determination of Interdiffusion Coefficients) software integrates numerical inverse method, atomic mobility parameter uncertainty quantification method, and automated parameter optimization method, providing algorithms support for the automated construction of multicomponent alloy diffusion databases. To elevate the user experience and streamline interactions, an intuitive user interface is therefore currently designed and developed. Data curation, pre-processing and algorithm-driven assessment aiming at developing high-quality atomic mobility database are therefore made accessible to users with varying levels of technical expertise. Post-processing and manipulating diffusion information from developed diffusion database are also provided so as to facilitate their applications for material computational design based on diffusion data. One can freely access to the Windows version of HitDIC with graphical user interface released through <span><span>https://hitdic.com</span><svg><path></path></svg></span>.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"88 ","pages":"Article 102794"},"PeriodicalIF":1.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143181075","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":"Critical evaluation and thermodynamic reassessment of the Na2O-SiO2 system","authors":"Lianfeng Yang ,&nbsp;Yinping Zeng ,&nbsp;Olga Fabrichnaya ,&nbsp;Ligang Zhang ,&nbsp;Yuling Liu ,&nbsp;Yong Du","doi":"10.1016/j.calphad.2024.102791","DOIUrl":"10.1016/j.calphad.2024.102791","url":null,"abstract":"<div><div>Thermodynamic investigation of the Na₂O-SiO₂ system is extremely significant for the silicate glass industry and the control of Na₂O balance in the input materials of blast furnaces. The Na₂O-SiO₂ system has been thermodynamically assessed numerous times in the previous studies. However, the phase equilibria in the Na₂O-rich side remain inadequately described. Consequently, the Na₂O-SiO₂ system was reassessed by the CALPHAD approach in the present work. The liquid phase was described by using the two-sublattice partially ionic liquid model (Na⁺¹)_<em>P</em>(O⁻²,SiO₄⁻⁴,SiO₂)_<em>Q</em> and six intermediate compounds were treated as stoichiometric compounds due to their limited solid solubilities. A set of self-consistent thermodynamic parameters was then obtained, and the experimental phase diagram data and thermodynamic properties can be satisfactorily reproduced by the calculation within the experimental errors. The present thermodynamic parameters contribute to the composition design of silicate glass and the formulation of input materials in blast furnaces.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"88 ","pages":"Article 102791"},"PeriodicalIF":1.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143181074","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}