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.
{"title":"DCal.app: A user-friendly tool for tracer and interdiffusion coefficient in FCC/BCC/HCP alloys","authors":"Haiyu Luo, Wensheng Liu, Yunzhu Ma, 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}
Pub Date : 2025-06-01Epub Date: 2025-05-12DOI: 10.1016/j.calphad.2025.102835
Wojciech Gierlotka , Adam Dębski , Władysław Gąsior , Roman Dębski , Magda Pęska , Marek Polański
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.
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.
{"title":"Application of the OpenCalphad software to optimization of the Au-Mg system","authors":"Wojciech Gierlotka , Adam Dębski , Władysław Gąsior , Roman Dębski , Magda Pęska , 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}
Pub Date : 2025-03-01Epub Date: 2024-12-05DOI: 10.1016/j.calphad.2024.102774
Ondřej Zobač , David Novák , Jana Pavlů , Martin Friák , Aleš Kroupa
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 Fe1.042Se (β) phase in the temperature range of 25–777 °C and on the published proposed experimental phase diagrams. The formation enthalpies of Fe1.042Se (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.
{"title":"Thermodynamic study of binary phase diagram iron-selenium","authors":"Ondřej Zobač , David Novák , Jana Pavlů , Martin Friák , 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<sub>1.042</sub>Se (β) phase in the temperature range of 25–777 °C and on the published proposed experimental phase diagrams. The formation enthalpies of Fe<sub>1.042</sub>Se (β), Fe<sub>7</sub>Se<sub>8</sub>, Fe<sub>3</sub>Se<sub>4</sub>, FeSe (δ) and FeSe<sub>2</sub> phases at 25 °C were also implemented into the phase diagram modeling. Magnetic properties and formation energy of the Fe<sub>3</sub>Se<sub>4</sub> (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}
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.
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.
{"title":"The power of computational thermochemistry in high-temperature process design and optimization: Part 2 – Pyrometallurgical process modeling using FactFlow","authors":"Kyota Poëti , Juan-Ricardo Castillo-Sánchez , Ugo Mahue, Vincent Rioux-Frenette, Zineb Squalli-Houssaini, Kentaro Oishi, 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}
Pub Date : 2025-03-01Epub Date: 2025-01-03DOI: 10.1016/j.calphad.2024.102776
Matthew Frichtl , Sreeramamurthy Ankem
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 () 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 measurements.
{"title":"Computational-thermodynamics-based martensite-start temperature models","authors":"Matthew Frichtl , 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}
Pub Date : 2025-03-01Epub Date: 2025-01-30DOI: 10.1016/j.calphad.2025.102802
Ryota Nagashima, Masao Takeyama
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)-oP6 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)-oP6 single-phase region existed as an island around the composition of Ni–9Cr–24Mo (at.%) at 1073 K. The experimentally identified γ + oP6 + Ni3Mo and γ + P + oP6 regions suggest that the oP6 phase is formed by a ternary peritectoid reaction (γ + P + Ni3Mo → oP6). Based on these results, the reaction pathways related to the liquid and oP6 phases in the Ni–Cr–Mo ternary system were modified.
{"title":"Experimental phase diagram study of the Ni-rich part of the Ni–Cr–Mo ternary system","authors":"Ryota Nagashima, 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, Ni<sub>3</sub>Mo, and Ni<sub>2</sub>(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 → L<sub>1</sub> + L<sub>2</sub>). This can result in the presence of two ternary eutectic reactions: L<sub>1</sub> → γ + P + NiMo and L<sub>2</sub> → γ + σ + P. The Ni<sub>2</sub>Cr phase in the binary system was stabilized by substituted Cr by Mo at temperatures above 200 K. The Ni<sub>2</sub>(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 + Ni<sub>3</sub>Mo 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 + Ni<sub>3</sub>Mo → <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}
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 https://hitdic.com.
扩散数据库是计算模拟和材料设计的重要参数。但是如何有效地获取扩散信息仍然是材料数据库建设的一个挑战。HitDIC （High-throughput Determination of Interdiffusion Coefficients）软件集成了数值反演方法、原子迁移率参数不确定度量化方法和自动化参数优化方法，为多组分合金扩散数据库的自动化构建提供了算法支持。为了提升用户体验和简化交互，因此目前设计和开发了直观的用户界面。因此，旨在开发高质量原子迁移数据库的数据管理、预处理和算法驱动的评估向具有不同技术专门知识水平的用户开放。还提供了对已开发的扩散数据库中扩散信息的后处理和操作，以促进其在基于扩散数据的材料计算设计中的应用。可以通过https://hitdic.com免费访问Windows版本的HitDIC图形用户界面。
{"title":"HitDIC software with graphical user interface for automatic development of diffusion databases in multicomponent alloys","authors":"Jing Zhong, Haoyue Ling, Shiyao Chen, Jing Yang, 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}
Pub Date : 2025-03-01Epub Date: 2024-12-27DOI: 10.1016/j.calphad.2024.102791
Lianfeng Yang , Yinping Zeng , Olga Fabrichnaya , Ligang Zhang , Yuling Liu , Yong Du
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)P(O−2,SiO4−4,SiO2)Q 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.
{"title":"Critical evaluation and thermodynamic reassessment of the Na2O-SiO2 system","authors":"Lianfeng Yang , Yinping Zeng , Olga Fabrichnaya , Ligang Zhang , Yuling Liu , 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 Na<sub>2</sub>O-SiO<sub>2</sub> system is extremely significant for the silicate glass industry and the control of Na<sub>2</sub>O balance in the input materials of blast furnaces. The Na<sub>2</sub>O-SiO<sub>2</sub> system has been thermodynamically assessed numerous times in the previous studies. However, the phase equilibria in the Na<sub>2</sub>O-rich side remain inadequately described. Consequently, the Na<sub>2</sub>O-SiO<sub>2</sub> 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<sup>+1</sup>)<sub><em>P</em></sub>(O<sup>−2</sup>,SiO<sub>4</sub><sup>−4</sup>,SiO<sub>2</sub>)<sub><em>Q</em></sub> 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}
Pub Date : 2025-03-01Epub Date: 2024-12-24DOI: 10.1016/j.calphad.2024.102789
Xinneng Wang , Manxiu Zhao , Xinlong He , Zhaohui Long , Fucheng Yin
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.
{"title":"Experimental investigation and thermodynamic calculation of phase equilibria in the ternary Si-Zn-Zr system","authors":"Xinneng Wang , Manxiu Zhao , Xinlong He , Zhaohui Long , 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 Zr<sub>6</sub>Zn<sub>23</sub>Si 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":"2025-03-01","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}
Pub Date : 2025-03-01Epub Date: 2024-12-12DOI: 10.1016/j.calphad.2024.102788
Chengliang Qiu , Shuhong Liu , Wei Yang , Wei Zhai , Yong Du
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.
{"title":"Experimental investigation on phase equilibria of the Nd-Y and Nd-Y-Fe systems","authors":"Chengliang Qiu , Shuhong Liu , Wei Yang , Wei Zhai , 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(Nd<sub>2</sub>Y) 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 Nd<sub>2</sub>Fe<sub>17</sub> and Y<sub>2</sub>Fe<sub>17</sub> 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 Y<sub>6</sub>Fe<sub>23</sub>, YFe<sub>3</sub> and YFe<sub>2</sub> 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 Nd<sub>5</sub>Fe<sub>17</sub> and Fe in (αNd) and δ(Nd<sub>2</sub>Y) at 400 and 600 °C. In addition, three newly observed ternary compounds τ<sub>1</sub>, τ<sub>2</sub> and τ<sub>3</sub> 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":"2025-03-01","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}
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