Calphad-computer Coupling of Phase Diagrams and Thermochemistry最新文献_第4页

Thermodynamic modeling of the KCl-LiCl-NaCl-UCl3 system for molten salt electrolysis and reprocessing of spent nuclear fuel 用于熔盐电解和乏核燃料后处理的 KCl-LiCl-NaCl-UCl3 系统的热力学建模

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-01-24 DOI: 10.1016/j.calphad.2025.102801

Soumya Sridar , Liangyan Hao , Thomas Kirtley , Ethan Schneider , Toni Karlsson , Guy L. Fredrickson , Elizabeth Sooby , Wei Xiong

{"title":"Thermodynamic modeling of the KCl-LiCl-NaCl-UCl3 system for molten salt electrolysis and reprocessing of spent nuclear fuel","authors":"Soumya Sridar , Liangyan Hao , Thomas Kirtley , Ethan Schneider , Toni Karlsson , Guy L. Fredrickson , Elizabeth Sooby , Wei Xiong","doi":"10.1016/j.calphad.2025.102801","DOIUrl":"10.1016/j.calphad.2025.102801","url":null,"abstract":"<div><div>Sodium-cooled fast reactors utilize metallic fuels that include bond-sodium within the fuel element. Molten salt electrolysis at 773 K with eutectic KCl-LiCl mixed with UCl<sub>3</sub> as an electrolyte can recover the actinides from spent fuel. The critical factor affecting the useful life of the electrolyte is the increase in liquidus temperature from the accumulation of lanthanides, actinides, and sodium. Therefore, thermodynamic modeling of the KCl-LiCl-NaCl-UCl<sub>3</sub> system was carried out by considering experimental data from the present work and literature as input. The liquidus and solidus temperatures for the two ternary systems, KCl-NaCl-UCl<sub>3</sub> and LiCl-NaCl-UCl<sub>3,</sub> were determined using differential scanning calorimetry. The thermodynamic parameters for pure UCl<sub>3</sub> were optimized for liquid and solid states over a wide temperature range. Several constituent binary (AkCl-UCl<sub>3</sub>; Ak: K, Li, Na) and ternary (KCl-LiCl-UCl<sub>3</sub>, KCl-NaCl-UCl<sub>3</sub> and LiCl-NaCl-UCl<sub>3</sub>) systems were assessed or reassessed in this work. A new intermediate phase (K<sub>3</sub>UCl<sub>6</sub>) was included in the reassessment for the KCl-UCl<sub>3</sub> system. There is good agreement between the experimental and calculated thermochemical and phase diagram data for all the systems optimized in the present work. This work is beneficial to determine the effect of NaCl on the liquidus temperature and other thermodynamic properties of KCl-LiCl electrolyte mixed with UCl<sub>3</sub> for improving the efficiency of molten salt electrolysis.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"88 ","pages":"Article 102801"},"PeriodicalIF":1.9,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143181079","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}

引用次数: 0

Thermal conductivity calculation of Fe-Al-Ni alloys by CALPHAD method 用CALPHAD法计算Fe-Al-Ni合金的导热系数

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-01-24 DOI: 10.1016/j.calphad.2025.102799

Xi Li , Minsi Liao , Chong Chen , Cong Zhang , Shizhong Wei

引用次数: 0

High-throughput determination of interdiffusivities and atomic mobilities in Fcc Co-Ni-V alloys Fcc Co-Ni-V合金中扩散系数和原子迁移率的高通量测定

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-01-04 DOI: 10.1016/j.calphad.2024.102796

Qian Li , Yuling Liu , Huixin Liu , Hong Ke , Jinyao Fan , Xiangyang Yin , Yong Du

{"title":"High-throughput determination of interdiffusivities and atomic mobilities in Fcc Co-Ni-V alloys","authors":"Qian Li , Yuling Liu , Huixin Liu , Hong Ke , Jinyao Fan , Xiangyang Yin , Yong Du","doi":"10.1016/j.calphad.2024.102796","DOIUrl":"10.1016/j.calphad.2024.102796","url":null,"abstract":"<div><div>Accurate diffusion kinetics of Co-Ni-V medium entropy alloys can guide alloy composition and process design, facilitating further exploration of their performance potential. Totally twelve diffusion couples close to the Co-Ni binary side were assembled, and their composition profiles were measured by EPMA to determine the diffusivity of Fcc Co-Ni-V alloys at 1273, 1373 and 1473 K. The interdiffusivities along the whole composition profiles and the atomic mobilities of Fcc Co-Ni-V alloys were evaluated by the numerical inverse approach incorporated in CALTPP program (CALculation of ThermoPhysical Properties). The obtained interdiffusivities were further compared with those calculated by the Matano-Kirkaldy method, which can accurately determine the diffusivities at the intersection compositions of two diffusion paths. Meanwhile, the model-predicted composition profiles and diffusion paths of Co-Ni-V alloys show good agreements with the experimental ones, validating the accuracy of the presently obtained atomic mobilities. Furthermore, the presently assessed atomic mobility parameters coupled with thermodynamic description of Fcc Co-Ni-V alloys were applied in calculating interdiffusivities, activation energies and frequency factors.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"88 ","pages":"Article 102796"},"PeriodicalIF":1.9,"publicationDate":"2025-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143181080","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}

引用次数: 0

Computational-thermodynamics-based martensite-start temperature models 基于计算热力学的马氏体起始温度模型

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-01-03 DOI: 10.1016/j.calphad.2024.102776

Matthew Frichtl , Sreeramamurthy Ankem

{"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":"2025-01-03","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}

引用次数: 0

Third generation Calphad: Thermodynamic assessment of the Ni-Ga system with physics-based models 第三代 Calphad：利用物理模型对镍镓系统进行热力学评估

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-01-03 DOI: 10.1016/j.calphad.2024.102797

Liangyan Hao , Chen Shen , Nuno M. Fortunato , Hongbing Zhang , Wei Xiong

{"title":"Third generation Calphad: Thermodynamic assessment of the Ni-Ga system with physics-based models","authors":"Liangyan Hao , Chen Shen , Nuno M. Fortunato , Hongbing Zhang , 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}

引用次数: 0

Thermodynamic modeling of multicomponent MX phases (M= Nb,Ti,V; X=C,N) in steel 多组分MX相(M= Nb,Ti，V；X=C，N)

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-01-02 DOI: 10.1016/j.calphad.2024.102795

Aurélie Jacob , Evelyn Sobotka , Erwin Povoden-Karadeniz

引用次数: 0

Critical evaluation and thermodynamic reassessment of the Na2O-SiO2 system Na2O-SiO2体系的临界评价与热力学再评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-12-27 DOI: 10.1016/j.calphad.2024.102791

Lianfeng Yang , Yinping Zeng , Olga Fabrichnaya , Ligang Zhang , Yuling Liu , Yong Du

{"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":"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}

引用次数: 0

Experimental investigation and thermodynamic re-assessment of the Fe-Ni-W phase diagram Fe-Ni-W相图的实验研究与热力学再评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-12-27 DOI: 10.1016/j.calphad.2024.102793

C.B. Li, Y. Zhang, Z.Q. Wang, D.Y. Shen, K.G. Wang, L.B. Liu, L.G. Zhang

引用次数: 0

HitDIC software with graphical user interface for automatic development of diffusion databases in multicomponent alloys 带图形用户界面的 HitDIC 软件，用于自动开发多成分合金扩散数据库

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-12-24 DOI: 10.1016/j.calphad.2024.102794

Jing Zhong, Haoyue Ling, Shiyao Chen, Jing Yang, Lijun Zhang

{"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":"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}

引用次数: 0

Experimental investigation and thermodynamic calculation of phase equilibria in the ternary Si-Zn-Zr system Si-Zn-Zr 三元体系相平衡的实验研究和热力学计算

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-12-24 DOI: 10.1016/j.calphad.2024.102789

Xinneng Wang , Manxiu Zhao , Xinlong He , Zhaohui Long , Fucheng Yin

{"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":"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}

引用次数: 0