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

{"title":"Third generation Calphad: Thermodynamic assessment of the Ni-Ga system with physics-based models","authors":"Liangyan Hao ,&nbsp;Chen Shen ,&nbsp;Nuno M. Fortunato ,&nbsp;Hongbing Zhang ,&nbsp;Wei Xiong","doi":"10.1016/j.calphad.2024.102797","DOIUrl":"10.1016/j.calphad.2024.102797","url":null,"abstract":"<div><div>Prediction of phase equilibria, phase stability, and thermodynamic properties is crucial in materials science. The second generation Calphad (CALculation of PHAse Diagrams) method faces challenges at low temperatures and in magnetic property predictions. To address these issues, the third generation Calphad is being developed, but its application has been limited primarily to unary systems, i.e., pure elements. Here we show the successful optimization of the Ni-Ga system, characterized by low melting point of Ga, magnetism of Ni, and ordered phases, using third generation thermodynamic models. We calculated the magnetic properties of fcc and bcc solution phases using Density Functional Theory (DFT) and fitted them with an improved magnetic model. Ordered phases were described using a four-sublattice model. The resulting parameters accurately reproduce experimental phase diagrams and thermochemical properties. This study demonstrates the successful application of the Equal Entropy Criteria (EEC) in a system where the constituent elements show quite different melting points. This work establishes a foundation for applying third generation Calphad to complex alloy systems, potentially enhancing the accuracy of material design and thus accelerating new materials development.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"88 ","pages":"Article 102797"},"PeriodicalIF":1.9,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143181081","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":"Thermodynamic modeling of multicomponent MX phases (M= Nb,Ti,V; X=C,N) in steel","authors":"Aurélie Jacob ,&nbsp;Evelyn Sobotka ,&nbsp;Erwin Povoden-Karadeniz","doi":"10.1016/j.calphad.2024.102795","DOIUrl":"10.1016/j.calphad.2024.102795","url":null,"abstract":"<div><div>The microstructure and properties of micro-alloyed steels are controlled by small concentrations of the elements Nb, Ti, V. In combination to C and N they form so-called FCC-structured carbonitride phase, producing a miscibility gap with FCC-Fe. In the present work, we review and assessed the available thermodynamic modeling of the MX phases in the framework of applied Calphad to computational thermodynamics and kinetics. Within this work, it was found that binary alloy system such as Fe-Nb, Nb-C and Nb-N as well as ternary M-(C,N) (M standing for metal) needed to be re-optimized in order to get accurate descriptions for multicomponent extensions with relevance for simulations in micro-alloyed steels. The reassessed description is edited in an open-source multi-component thermodynamic database (mc_fe_MX) and used to calculate physical interfacial energy which can be used for predictive precipitation simulation.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"88 ","pages":"Article 102795"},"PeriodicalIF":1.9,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143180688","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":"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":"2024-12-27","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}

{"title":"Experimental investigation and thermodynamic re-assessment of the Fe-Ni-W phase diagram","authors":"C.B. Li,&nbsp;Y. Zhang,&nbsp;Z.Q. Wang,&nbsp;D.Y. Shen,&nbsp;K.G. Wang,&nbsp;L.B. Liu,&nbsp;L.G. Zhang","doi":"10.1016/j.calphad.2024.102793","DOIUrl":"10.1016/j.calphad.2024.102793","url":null,"abstract":"<div><div>The isothermal sections of the Fe-Ni-W ternary system at 1073 K and 1273 K were determined using the equilibrium alloy method. The solubility of the third element in the μ-Fe₇W₆, λ-Fe₂W, NiW, and Ni₄W compounds within the Fe-Ni-W ternary system was further refined. In the isothermal sections at 1073 K and 1273 K, 5 three-phase regions and 11 two-phase regions at 1073 K, and 3 three-phase regions and 7 two-phase regions at 1273 K, respectively, were confirmed. No ternary compounds were observed. Based on the existing data of the Fe-Ni-W ternary system and the related binary systems, the thermodynamic reassessment of the Fe-Ni-W ternary system was carried out using the phase diagram calculation method. A new thermodynamic database for the Fe-Ni-W ternary system was developed, and the experimental data showed excellent consistency with the calculated results.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"88 ","pages":"Article 102793"},"PeriodicalIF":1.9,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143181073","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":"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":"2024-12-24","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":"Experimental investigation and thermodynamic calculation of phase equilibria in the ternary Si-Zn-Zr system","authors":"Xinneng Wang ,&nbsp;Manxiu Zhao ,&nbsp;Xinlong He ,&nbsp;Zhaohui Long ,&nbsp;Fucheng Yin","doi":"10.1016/j.calphad.2024.102789","DOIUrl":"10.1016/j.calphad.2024.102789","url":null,"abstract":"<div><div>The phase equilibria of the Si-Zn-Zr ternary system at 450 °C and 600 °C were studied using the equilibrium alloy method. The phase constitution of the alloys were analyzed by means of the scanning electron microscope equipped with energy dispersive X-ray spectroscopy (SEM-EDS), and X-ray diffraction (XRD). The results show that eleven three-phase regions exist in the isothermal section at 450 °C, and twelve three-phase zones exist in the isothermal section at 600 °C. A ternary compound Zr₆Zn₂₃Si was found to exist in the isothermal section at 600 °C. The solubility of the third component in the binary compounds was determined. Combined with experimental results and literature data, the thermodynamic calculation of the Si-Zn-Zr ternary system was carried out using the CALPHAD (Calculation of Phase Diagrams) method. A set of self-consistent thermodynamic parameters for the Si-Zn-Zr ternary system was obtained. The calculated results are in good agreement with the experiment data.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"88 ","pages":"Article 102789"},"PeriodicalIF":1.9,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143181076","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":"Effect of the excess entropy on the calculated activity interaction coefficient under the Miedema model and extrapolation method","authors":"Yan Wu ,&nbsp;Yang Lv ,&nbsp;Qiwen Lv ,&nbsp;Zhenlin Huang ,&nbsp;Tianhua Ju","doi":"10.1016/j.calphad.2024.102792","DOIUrl":"10.1016/j.calphad.2024.102792","url":null,"abstract":"<div><div>Using the Miedema model combined with an extrapolation model to calculate activity interaction coefficients between alloy components has proven to be a viable approach. However, the influence of the excess entropy term on the model's calculated values has received limited detailed examination. In this paper, we investigate how excess entropy affects the model's calculated values in various alloy solutions by incorporating the Tanaka excess entropy relation within the framework of the Miedema model coupled with the Unified Extrapolation Model (UEM). A comparison with experimental values reveals the following: (1) For systems containing gaseous elements: predictions align better with experimental data when excess entropy is not considered, except in cases involving oxygen and some non-metallic elements (C, B, N, O, S). (2) For systems with non-metallic elements (e.g., C, Si): including excess entropy significantly improves alignment with experimental values. (3) For metallic solute systems: the effect of excess entropy is minimal and can generally be disregarded.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"88 ","pages":"Article 102792"},"PeriodicalIF":1.9,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143181078","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 assessment of the Fe–O–Zr, Cr–O–Zr and O–Sn–Zr ternary systems","authors":"Tuan-Minh Vu ,&nbsp;Paul Gokelaere ,&nbsp;Caroline Toffolon-Masclet ,&nbsp;Jean-Marc Joubert","doi":"10.1016/j.calphad.2024.102778","DOIUrl":"10.1016/j.calphad.2024.102778","url":null,"abstract":"<div><div>The Fe–O–Zr, Cr–O–Zr, and O–Sn–Zr ternary systems have been modeled using the CALPHAD (CALculation of PHAse Diagrams) method to develop comprehensive thermodynamic descriptions essential for applications in nuclear materials and corrosion science. Experimental data from the literature and Density Functional Theory (DFT) calculations were used within this work to determine accurate thermodynamic parameters for the phases involved. The binary O–Zr system, common to all three ternary systems, was reassessed using ionic models to accurately describe the non-stoichiometry of zirconium oxide phases, which is crucial for predicting phase equilibria and material properties. To validate and refine our thermodynamic models, we conducted experimental studies specifically on the Cr–O–Zr system, and the resulting data were incorporated into our assessment to enhance its reliability and accuracy.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"88 ","pages":"Article 102778"},"PeriodicalIF":1.9,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143181077","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":"2024-12-13","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":"Experimental investigation on phase equilibria of the Nd-Y and Nd-Y-Fe systems","authors":"Chengliang Qiu ,&nbsp;Shuhong Liu ,&nbsp;Wei Yang ,&nbsp;Wei Zhai ,&nbsp;Yong Du","doi":"10.1016/j.calphad.2024.102788","DOIUrl":"10.1016/j.calphad.2024.102788","url":null,"abstract":"<div><div>Phase equilibria of the Nd-Y system at 400, 600 and 800 °C and the Nd-Y-Fe system at 400 and 600 °C were investigated by X-ray diffraction (XRD) and electron probe microanalysis (EPMA). Based on the experimental results in this work and literature, phase diagram of the Nd-Y system was refined and isothermal sections of the Nd-Y-Fe system at 400 and 600 °C were constructed. In the Nd-Y system, the solid solubility range of δ(Nd₂Y) was approximately 28.66–36.85 at.% Y at 400 °C and a two-phase region (αNd)+(αY) was observed from 34.73 to 36.52 at.% Y at 800 °C. In the Nd-Y-Fe system, eight and six three-phase regions at 400 and 600 °C were determined, respectively. Two phases of Nd₂Fe₁₇ and Y₂Fe₁₇ link up with each other from the Nd-Fe side to the Y-Fe side across the isothermal sections at both 400 and 600 °C. The maximal solubilities of Nd in the Y₆Fe₂₃, YFe₃ and YFe₂ were about 13.13, 7.06 and 6.14 at.% at both 400 and 600 °C, respectively. There was also noticeable solubility of Y in Nd₅Fe₁₇ and Fe in (αNd) and δ(Nd₂Y) at 400 and 600 °C. In addition, three newly observed ternary compounds τ₁, τ₂ and τ₃ were determined with compositions of approximately 16.50 at.% Nd-16.50 at.% Y-67.00 at.% Fe, 15.00 at.% Nd-20.00 at.% Y-65.00 at.% Fe and 20.00 at.% Nd-15.00 at.% Y-65.00 at.% Fe, respectively.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"88 ","pages":"Article 102788"},"PeriodicalIF":1.9,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143181877","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}