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

Diffusion behaviors of BCC_B2 phase in Ni-Ti-Fe ternary system BCC_B2相在Ni-Ti-Fe三元体系中的扩散行为

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-10-18 DOI: 10.1016/j.calphad.2025.102890

Fali Liu , Hongyu Zhang , Zhiqiang Yu , Zhe Yuan , Weimin Bai , Ligang Zhang , Libin Liu

{"title":"Diffusion behaviors of BCC_B2 phase in Ni-Ti-Fe ternary system","authors":"Fali Liu , Hongyu Zhang , Zhiqiang Yu , Zhe Yuan , Weimin Bai , Ligang Zhang , Libin Liu","doi":"10.1016/j.calphad.2025.102890","DOIUrl":"10.1016/j.calphad.2025.102890","url":null,"abstract":"<div><div>High-throughput determination of the diffusion coefficients in the BCC_B2 phase of Ni-Ti-Fe shape memory alloys provides essential input parameters for multiphysics simulations, such as phase-field modeling, DICTRA simulations, and ICME-guided alloy design. In this study, 11 sets of diffusion couples were prepared and annealed at 1223 K, 1273 K, and 1323 K for 60 h,48 h, and 36 h, respectively. Composition-distance profiles at the diffusion interfaces were measured by Electron Probe Microanalysis. Interdiffusion coefficients were extracted via numerical inverse method, and the results were compared with those obtained by the traditional high-accuracy Matano–Kirkaldy method. The results of the two methods show strong consistency. Both composition-dependent and distance-dependent interdiffusion coefficients were established. Furthermore, the composition-dependent variations of the frequency factor and activation energy was evaluated based on the Arrhenius equation. These results offer a comprehensive insight into the diffusion behavior of the Ni-Ti-Fe system, providing critical data for kinetic modeling and alloy optimization.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102890"},"PeriodicalIF":1.9,"publicationDate":"2025-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145324861","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

Thermodynamics of the MgCl2-MgSO4 and CaCl2-CaSO4 systems MgCl2-MgSO4和CaCl2-CaSO4体系的热力学

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-10-10 DOI: 10.1016/j.calphad.2025.102888

Amedeo Morsa , Elena Yazhenskikh , Rhys Dominic Jacob , Michael Müller , Dmitry Sergeev

{"title":"Thermodynamics of the MgCl2-MgSO4 and CaCl2-CaSO4 systems","authors":"Amedeo Morsa , Elena Yazhenskikh , Rhys Dominic Jacob , Michael Müller , Dmitry Sergeev","doi":"10.1016/j.calphad.2025.102888","DOIUrl":"10.1016/j.calphad.2025.102888","url":null,"abstract":"<div><div>Thermodynamic properties of MgCl2-MgSO4 and CaCl2-CaSO4 binary systems hold significant importance in the exploration of potential phase change materials for thermal energy storage applications. This study aims to elucidate the phase diagrams and thermodynamic properties of the eutectic mixtures within these systems, employing experimental techniques such as Differential Thermal Analysis (DTA) and Differential Scanning Calorimetry (DSC). Through comprehensive experimental investigations, the phase diagrams of the MgCl2-MgSO4 and CaCl2-CaSO4 systems were meticulously delineated, revealing the eutectic compositions and transition temperatures. Specifically, the eutectic composition for MgCl2-MgSO4 was proposed to be 28.0 mol% MgSO4 with a melting temperature of 663 ± 5 °C, while for the CaCl2-CaSO4 system it was found to be at 14.0 mol% CaSO4 and 722 ± 5 °C. Additionally, the enthalpy of fusion of these eutectic mixtures was for the first time determined, providing crucial insights into their thermal behaviour. They are 38.2 ± 1.0 kJ/mol for the Mg-containing system and 30.2 ± 0.4 kJ/mol for the Ca-containing system, respectively. The experimental data obtained in this study served as the foundation for the development of a new Gibbs energy dataset, which is essential for conducting thermodynamic calculations. The utilisation of this dataset enables accurate predictions of thermodynamic properties across the entire composition and temperature ranges of the systems under investigation.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102888"},"PeriodicalIF":1.9,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263127","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

Thermodynamic modelling of the Al–Ni–V system Al-Ni-V体系的热力学模型

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-10-09 DOI: 10.1016/j.calphad.2025.102887

Bengt Hallstedt , Mehdi Noori

引用次数: 0

Experimental determination and thermodynamic assessment of the phase equilibrium states of an Al–Cr–Ce ternary system Al-Cr-Ce三元体系相平衡态的实验测定和热力学评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-10-07 DOI: 10.1016/j.calphad.2025.102886

Changjin Lei , Yan Liu , Man Li , Xun Ma , Qiyuan Yang , Ruihua Wang , Dupei Ma , Zhi Li

{"title":"Experimental determination and thermodynamic assessment of the phase equilibrium states of an Al–Cr–Ce ternary system","authors":"Changjin Lei , Yan Liu , Man Li , Xun Ma , Qiyuan Yang , Ruihua Wang , Dupei Ma , Zhi Li","doi":"10.1016/j.calphad.2025.102886","DOIUrl":"10.1016/j.calphad.2025.102886","url":null,"abstract":"<div><div>The phase equilibrium states of an Al−Cr−Ce ternary system were systematically investigated through experimental analysis and thermodynamic modeling. The 800 and 1000 °C isothermal sections of the Al−Cr−Ce ternary system were constructed using the equilibrium alloy method based on the results of scanning electron microscopy, energy-dispersive spectroscopy, and X-ray diffraction analyses. Fourteen three-phase equilibrium regions were confirmed and two three-phase equilibrium regions were speculated at 800 °C, whereas 10 three-phase equilibrium regions were determined and one three-phase equilibrium region was speculated at 1000 °C. Two new ternary compounds—τ3 and τ4—were discovered, and it was found that the τ3 phase was stable at both 800 and 1000 °C; however, the τ4 phase was only stable at 800 °C, and it disappeared at 1000 °C. In addition, four types of primary solidification regions—τ1, Al4Ce, Al2Ce, and (Cr)—were detected. Based on the experimental results obtained in this study and the data available from previous literature, the thermodynamic modeling of the Al−Cr−Ce ternary system was performed using the CALPHAD method, and a set of self-consistent thermodynamic parameters between the experimental and calculated results was satisfactorily obtained for the Al−Cr−Ce ternary system.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102886"},"PeriodicalIF":1.9,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263125","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 determination and thermodynamic calculation of phase equilibria in the Ce-Fe-B ternary system Ce-Fe-B三元体系相平衡的实验测定与热力学计算

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-09-29 DOI: 10.1016/j.calphad.2025.102885

J. Wang , K. Song , G. Fu , L. Sun , M.H. Rong , Q.R. Yao , G.H. Rao , H.Y. Zhou

{"title":"Experimental determination and thermodynamic calculation of phase equilibria in the Ce-Fe-B ternary system","authors":"J. Wang , K. Song , G. Fu , L. Sun , M.H. Rong , Q.R. Yao , G.H. Rao , H.Y. Zhou","doi":"10.1016/j.calphad.2025.102885","DOIUrl":"10.1016/j.calphad.2025.102885","url":null,"abstract":"<div><div>In this work, the phase equilibria of the Ce-Fe-B ternary system were investigated experimentally by using the equilibrated alloy method with electron probe microanalysis (EPMA) with wavelength-dispersive spectrometer (WDS), scanning electron microscopy (SEM) with energy dispersive spectroscopy (EDS) and X-ray powder diffraction (XRD). The experimental results revealed that three ternary intermetallic compounds Ce2Fe14B (τ1) with the Nd2Fe14B-type structure and space group P42/mnm, Ce1.1Fe4B4 (τ2) with the Ndl+εFe4B4-type structure and space group P42/n, and Ce5Fe2B6 (τ3) with the Pr5Co2B6-type structure and space group <math><mrow><mi>R</mi><mover><mn>3</mn><mo>‾</mo></mover><mi>m</mi></mrow></math> were confirmed, and two isothermal sections of the Ce-Fe-B ternary system at 673 K and 873 K were determined. Furthermore, based on the experimental results measured in this work and reported in the literature, thermodynamic calculation of the Ce-Fe-B ternary system was performed using the CALPHAD method in combination with the previous assessments of the Ce-Fe, Ce-B and Fe-B binary systems. The calculated isothermal sections, vertical sections and liquidus projection in the Ce-Fe-B ternary system show good agreement with the experimental results. It indicates that the self-consistent thermodynamic parameters of this ternary system were obtained in this work. This research provides a solid foundation for establishing a thermodynamic database of the multi-component Nd-Fe-B-based alloy systems, and then designing novel Nd-Fe-B permanent magnets containing high-abundant rare earth elements.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102885"},"PeriodicalIF":1.9,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217530","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

Assessed uncertainty in the Ti-W phase diagram combining experimental and ab-initio data 结合实验和ab-initio数据评估Ti-W相图的不确定度

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-09-27 DOI: 10.1016/j.calphad.2025.102872

Tobias Spitaler, Lorenz Romaner

引用次数: 0

Diffusion study between NiCrFe alloy and high entropy alloys NiCrFe合金与高熵合金间的扩散研究

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-09-26 DOI: 10.1016/j.calphad.2025.102882

Juan Chen , Zhanqi E , Na Ta , Jinkun Xiao , Lijun Zhang

{"title":"Diffusion study between NiCrFe alloy and high entropy alloys","authors":"Juan Chen , Zhanqi E , Na Ta , Jinkun Xiao , Lijun Zhang","doi":"10.1016/j.calphad.2025.102882","DOIUrl":"10.1016/j.calphad.2025.102882","url":null,"abstract":"<div><div>The diffusion couples composed of NiCrFe (Ni-21 at% Cr-9 at% Fe) alloy and three kinds of high entropy alloys (CoCrFeMn0.2Ni, AlxCoCrFeNi (x = 0.2 or 0.3), and CoCrCu0.2FeNi HEAs) were fabricated, and subjected to diffusion annealing at 1273, 1323, and 1373 K, respectively. The interdiffusion coefficients were calculated using electron probe technology and High-throughput Determination of Interdiffusion Coefficients (HitDIC) software, and their reliability was validated. The interdiffusion coefficients increase as the temperature increase. The diffusion coefficients of Mn, Al, and Cu atoms on HEAs side in all diffusion couples are higher than those of Fe, Co, and Ni in the corresponding diffusion couples, and Al has the lower diffusion coefficient than Co, Cr, and Fe on NiCrFe side in AlxCoCrFeNi/NiCrFe diffusion couples. Furthermore, based on the interdiffusion coefficients at three different temperatures, the diffusion activation energies of atoms were also analyzed.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102882"},"PeriodicalIF":1.9,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155690","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 study and thermodynamic assessment of the MgO-Al2O3-P2O5 system MgO-Al2O3-P2O5体系的实验研究及热力学评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-09-25 DOI: 10.1016/j.calphad.2025.102883

Caisheng Guo , Fengyang Gao , Caicai Zhang , Tengfei Deng

{"title":"Experimental study and thermodynamic assessment of the MgO-Al2O3-P2O5 system","authors":"Caisheng Guo , Fengyang Gao , Caicai Zhang , Tengfei Deng","doi":"10.1016/j.calphad.2025.102883","DOIUrl":"10.1016/j.calphad.2025.102883","url":null,"abstract":"<div><div>The phase relationships of the MgO-Al2O3-P2O5 system at 1473 K was determined using the quenching method. The ternary compound MgAl(PO4)O was considered in this study, which had not been addressed in previous reports. The phase diagram of the MgO-Al2O3-P2O5 system was thermodynamically assessed using the CALculation of PHAse Diagram (CALPHAD) method with Thermo-Calc software, incorporating both the experimental data from this study and existing literature data. An ionic two-sublattice model, (Mg+2, Al+3)P(O−2,AlO2−1,PO4−3,PO7/2−2,PO3−1,PO5/2)Q was used to described the liquid phase of the MgO-Al2O3-P2O5 system. The excess Gibbs energy was formulated by the Redlich-Kister expression. All solid intermediate compounds containing phosphorus were treated as stoichiometric compounds. The Gibbs energy of intermediate compounds could be modeled following Neumann-Kopp's rule. A set of self-consistent thermodynamic parameters for the MgO-Al2O3-P2O5 system was obtained and the calculated phase diagrams were in good agreement with the experimental data. This work contributes to the construction of the database for high-order systems, thereby facilitating the synthesis of phosphorus-containing materials.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102883"},"PeriodicalIF":1.9,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155689","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

Thermodynamic assessment of CaO-Al2O3-SiO2-Ce2O3 subsystems CaO-Al2O3-SiO2-Ce2O3子系统热力学评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-09-23 DOI: 10.1016/j.calphad.2025.102884

Haoran Wang , Fengqi Zhou , Tongsheng Zhang , Yusheng Hu , Jian Yang , Zushu Li

引用次数: 0

A computational free energy reference for mechanically unstable phases 机械不稳定相的计算自由能参考

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-09-15 DOI: 10.1016/j.calphad.2025.102869

Hantong Chen , Qi-Jun Hong , Alexandra Navrotsky , Axel van de Walle

{"title":"A computational free energy reference for mechanically unstable phases","authors":"Hantong Chen , Qi-Jun Hong , Alexandra Navrotsky , Axel van de Walle","doi":"10.1016/j.calphad.2025.102869","DOIUrl":"10.1016/j.calphad.2025.102869","url":null,"abstract":"<div><div>The CALPHAD (CALculation of PHAse Diagram) framework relies heavily on the availability of a well-defined free energy for all possible phases, including metastable and even mechanically unstable phases. However, for phases that exhibit mechanical instability, the determination of the free energy represents a challenge, both experimentally and computationally. This situation hinders the seamless integration of experimental and ab initio thermodynamic data. A newly developed method, named “inflection-detection”, provides a practical computational solution to this problem with a sound theoretical basis. Extending upon existing energy calculations at absolute zero, we provide further evidence of this method’s effectiveness by computing the temperature-dependent free energy references for 22 elemental structures involving mechanically unstable phases and showing that they are reasonably consistent with the (often wide) range of values determined in earlier experimental assessments. This suggests the feasibility of a reliable computation-based reference free energy standard for mechanically unstable pure elements.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102869"},"PeriodicalIF":1.9,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145060883","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