Pub Date : 2025-10-29DOI: 10.1016/j.calphad.2025.102889
Julien Garcia, Jean-Marc Joubert
In this paper, we use the CALPHAD method to describe iridium at high pressure and high temperature, based on the Lu's model as revisited by Joubert et al. (Calphad: Comput. Coupling Phase Diagrams Thermochem., 74 (2021) 102304). A comprehensive literature review allowed us to obtain the equation of state for both the solid and liquid phases of Ir. We optimised the ambient-pressure phase diagrams of the Ir–Os and Ir–Pt systems with the experimental data from the literature and calculations performed in this study The successful reproduction of high-pressure experimental data for these alloys for the binary Ir–Os system, suggests a reliable description of both pure elements. Consequently, we can propose, for the first time, an extrapolation of the Ir–Os–Pt ternary diagram based on the descriptions of the binary systems.
{"title":"High-pressure, high-temperature CALPHAD modelling of Ir–Os–Pt system","authors":"Julien Garcia, Jean-Marc Joubert","doi":"10.1016/j.calphad.2025.102889","DOIUrl":"10.1016/j.calphad.2025.102889","url":null,"abstract":"<div><div>In this paper, we use the CALPHAD method to describe iridium at high pressure and high temperature, based on the Lu's model as revisited by Joubert et al. (<em>Calphad: Comput. Coupling Phase Diagrams Thermochem.</em>, 74 (2021) 102304). A comprehensive literature review allowed us to obtain the equation of state for both the solid and liquid phases of Ir. We optimised the ambient-pressure phase diagrams of the Ir–Os and Ir–Pt systems with the experimental data from the literature and calculations performed in this study The successful reproduction of high-pressure experimental data for these alloys for the binary Ir–Os system, suggests a reliable description of both pure elements. Consequently, we can propose, for the first time, an extrapolation of the Ir–Os–Pt ternary diagram based on the descriptions of the binary systems.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102889"},"PeriodicalIF":1.9,"publicationDate":"2025-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145412538","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 : 2025-10-28DOI: 10.1016/j.calphad.2025.102892
Dongyu Cui, Jiong Wang
Ge-Sb-Te (GST) ternary materials are representative phase-change material (PCMs) known for their high speed, stability, and low power consumption. The 10-year data retention temperature can be improved by doping with Al, which raises the data retention capability. In this work, the thermal and kinetic descriptions of the Al-doped Ge-Sb-Te system are studied using the CALPHAD (CALculation of PHAse Diagram) and first-principles methods to study the effects of Al-doped Ge-Sb-Te phase change memory materials. First, the thermodynamic description of the Al-doped Ge-Sb-Te are determined. In this progress, the Al-Te binary system is reassessed based on the reported thermodynamic properties. For the ternary systems, seven Al-Ge-Sb alloys and five Al-Ge-Te alloys are employed to determine ternary phase equilibria, revealing no ternary compounds. The Al-Sb-Te ternary system is also assessed by integrating reported isothermal sections. Then, the MSD (mean square displacements) of Ge, Sb, and Te atoms in different systems and temperatures are calculated under the liquid and overcooled liquid state using the AIMD (Ab initio Molecular Dynamics) simulations, which are used to constructed a description of their atomic mobility. Finally, thermodynamic and kinetic description are used to quantitatively predict the amorphous stability, power consumption and amorphous forming ability of the Al-dopped Ge-Sb-Te phase-change materials. Research shows that Al can improve the above performance of the Ge2Sb2Te5 phase. These analyses enhance our understanding of relation between thermodynamic properties and materials performance, offering valuable insights for the design and optimization of Al-doped Ge-Sb-Te phase change memory materials.
{"title":"Thermodynamic and kinetic studies of the performance effect of Al doping in the Ge-Sb-Te phase change materials","authors":"Dongyu Cui, Jiong Wang","doi":"10.1016/j.calphad.2025.102892","DOIUrl":"10.1016/j.calphad.2025.102892","url":null,"abstract":"<div><div>Ge-Sb-Te (GST) ternary materials are representative phase-change material (PCMs) known for their high speed, stability, and low power consumption. The 10-year data retention temperature can be improved by doping with Al, which raises the data retention capability. In this work, the thermal and kinetic descriptions of the Al-doped Ge-Sb-Te system are studied using the CALPHAD (CALculation of PHAse Diagram) and first-principles methods to study the effects of Al-doped Ge-Sb-Te phase change memory materials. First, the thermodynamic description of the Al-doped Ge-Sb-Te are determined. In this progress, the Al-Te binary system is reassessed based on the reported thermodynamic properties. For the ternary systems, seven Al-Ge-Sb alloys and five Al-Ge-Te alloys are employed to determine ternary phase equilibria, revealing no ternary compounds. The Al-Sb-Te ternary system is also assessed by integrating reported isothermal sections. Then, the MSD (mean square displacements) of Ge, Sb, and Te atoms in different systems and temperatures are calculated under the liquid and overcooled liquid state using the AIMD (Ab initio Molecular Dynamics) simulations, which are used to constructed a description of their atomic mobility. Finally, thermodynamic and kinetic description are used to quantitatively predict the amorphous stability, power consumption and amorphous forming ability of the Al-dopped Ge-Sb-Te phase-change materials. Research shows that Al can improve the above performance of the Ge<sub>2</sub>Sb<sub>2</sub>Te<sub>5</sub> phase. These analyses enhance our understanding of relation between thermodynamic properties and materials performance, offering valuable insights for the design and optimization of Al-doped Ge-Sb-Te phase change memory materials.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102892"},"PeriodicalIF":1.9,"publicationDate":"2025-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145412540","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 : 2025-10-27DOI: 10.1016/j.calphad.2025.102891
Z.Q. Wang , C.B. Li , L.D. Ye , J.F. Wu , Z.X. Deng , K.G. Wang , L.B. Liu , L.G. Zhang
Due to the volatile nature of Mn during smelting, the refractory metal of Zr, and the greatest practical significance of the Al-rich corner in the Al-Zr-Mn system, this work determined the Al-rich corner isothermal sections of the Al-Zr-Mn system at 673 K and 873 K using the equilibrium alloy method. The maximum solid solubility of Zr in Al8Mn5 was established. A new ternary compound Al9Zr3Mn was experimentally identified and designated as the τ phase. Based on the available experimental data, a thermodynamic optimization was conducted on the Al-Zr-Mn ternary system: the Al8Mn5 compound was described using the sublattice model of (Al, Zr)12(Mn)5(Al, Zr, Mn)9. This work ultimately established a new thermodynamic database for the Al-Zr-Mn system that exhibits high consistency with the experimental data.
{"title":"Experimental investigation and thermodynamic assessment of the Al-Zr-Mn system","authors":"Z.Q. Wang , C.B. Li , L.D. Ye , J.F. Wu , Z.X. Deng , K.G. Wang , L.B. Liu , L.G. Zhang","doi":"10.1016/j.calphad.2025.102891","DOIUrl":"10.1016/j.calphad.2025.102891","url":null,"abstract":"<div><div>Due to the volatile nature of Mn during smelting, the refractory metal of Zr, and the greatest practical significance of the Al-rich corner in the Al-Zr-Mn system, this work determined the Al-rich corner isothermal sections of the Al-Zr-Mn system at 673 K and 873 K using the equilibrium alloy method. The maximum solid solubility of Zr in Al<sub>8</sub>Mn<sub>5</sub> was established. A new ternary compound Al<sub>9</sub>Zr<sub>3</sub>Mn was experimentally identified and designated as the τ phase. Based on the available experimental data, a thermodynamic optimization was conducted on the Al-Zr-Mn ternary system: the Al<sub>8</sub>Mn<sub>5</sub> compound was described using the sublattice model of (Al, Zr)<sub>12</sub>(Mn)<sub>5</sub>(Al, Zr, Mn)<sub>9</sub>. This work ultimately established a new thermodynamic database for the Al-Zr-Mn system that exhibits high consistency with the experimental data.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102891"},"PeriodicalIF":1.9,"publicationDate":"2025-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145412539","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 : 2025-10-18DOI: 10.1016/j.calphad.2025.102890
Fali Liu , Hongyu Zhang , Zhiqiang Yu , Zhe Yuan , Weimin Bai , Ligang Zhang , Libin Liu
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.
{"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}
Pub Date : 2025-10-10DOI: 10.1016/j.calphad.2025.102888
Amedeo Morsa , Elena Yazhenskikh , Rhys Dominic Jacob , Michael Müller , Dmitry Sergeev
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.
{"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 MgCl<sub>2</sub>-MgSO<sub>4</sub> and CaCl<sub>2</sub>-CaSO<sub>4</sub> 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 MgCl<sub>2</sub>-MgSO<sub>4</sub> and CaCl<sub>2</sub>-CaSO<sub>4</sub> systems were meticulously delineated, revealing the eutectic compositions and transition temperatures. Specifically, the eutectic composition for MgCl<sub>2</sub>-MgSO<sub>4</sub> was proposed to be 28.0 mol% MgSO<sub>4</sub> with a melting temperature of 663 ± 5 °C, while for the CaCl<sub>2</sub>-CaSO<sub>4</sub> system it was found to be at 14.0 mol% CaSO<sub>4</sub> 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}
Pub Date : 2025-10-09DOI: 10.1016/j.calphad.2025.102887
Bengt Hallstedt , Mehdi Noori
Al, Ni and V are common alloying elements in many kinds of alloys, but all three are rarely used together. Therefore, only a rather small number of investigations have been made within this system. In this work, the existing knowledge about the Al–Ni–V system was collected and a Calphad type thermodynamic model was constructed. The NiAl-based B2 phase, the Ni3Al-based L12 phase, the fcc, the bcc and the σ phase extend appreciably into the ternary system, but there is no ternary phase. For the first four phases order–disorder models are used. The modelling of the σ phase, using a three sublattice 10:4:16 model, is supported by extensive first principles calculations. The present modelling is based on previous assessments of the binary systems with some modification of the Al–V system. In spite of a lack of reliable experimental data, a reasonable model of the system could be constructed.
{"title":"Thermodynamic modelling of the Al–Ni–V system","authors":"Bengt Hallstedt , Mehdi Noori","doi":"10.1016/j.calphad.2025.102887","DOIUrl":"10.1016/j.calphad.2025.102887","url":null,"abstract":"<div><div>Al, Ni and V are common alloying elements in many kinds of alloys, but all three are rarely used together. Therefore, only a rather small number of investigations have been made within this system. In this work, the existing knowledge about the Al–Ni–V system was collected and a Calphad type thermodynamic model was constructed. The NiAl-based B2 phase, the Ni<sub>3</sub>Al-based L1<sub>2</sub> phase, the fcc, the bcc and the σ phase extend appreciably into the ternary system, but there is no ternary phase. For the first four phases order–disorder models are used. The modelling of the σ phase, using a three sublattice 10:4:16 model, is supported by extensive first principles calculations. The present modelling is based on previous assessments of the binary systems with some modification of the Al–V system. In spite of a lack of reliable experimental data, a reasonable model of the system could be constructed.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102887"},"PeriodicalIF":1.9,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263126","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 : 2025-10-07DOI: 10.1016/j.calphad.2025.102886
Changjin Lei , Yan Liu , Man Li , Xun Ma , Qiyuan Yang , Ruihua Wang , Dupei Ma , Zhi Li
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.
{"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, Al<sub>4</sub>Ce, Al<sub>2</sub>Ce, 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}
Pub Date : 2025-09-29DOI: 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
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 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.
{"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 Ce<sub>2</sub>Fe<sub>14</sub>B (τ<sub>1</sub>) with the Nd<sub>2</sub>Fe<sub>14</sub>B-type structure and space group <em>P</em>4<sub>2</sub>/<em>mnm</em>, Ce<sub>1.1</sub>Fe<sub>4</sub>B<sub>4</sub> (τ<sub>2</sub>) with the Nd<sub>l+ε</sub>Fe<sub>4</sub>B<sub>4</sub>-type structure and space group <em>P</em>4<sub>2</sub>/<em>n</em>, and Ce<sub>5</sub>Fe<sub>2</sub>B<sub>6</sub> (τ<sub>3</sub>) with the Pr<sub>5</sub>Co<sub>2</sub>B<sub>6</sub>-type structure and space group <span><math><mrow><mi>R</mi><mover><mn>3</mn><mo>‾</mo></mover><mi>m</mi></mrow></math></span> 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}
Pub Date : 2025-09-27DOI: 10.1016/j.calphad.2025.102872
Tobias Spitaler, Lorenz Romaner
The binary Ti-W system is reassessed with uncertainty quantification using the open source software ESPEI (Extensible, Self-optimizing Phase Equilibria Infrastructure). Mixing energy data at 0 K from ab-initio are used to supplement the phase diagram data measured at 1373 K and above. For the parameter optimization, Bayesian Inference with Markov Chain Monte Carlo is used as implemented in ESPEI, which allows for an inherent uncertainty quantification of the model parameters and a propagation of the uncertainty to the phase diagram, mixing enthalpy, and the position of invariant points. The new phase diagram shows a higher solubility of Ti in BCC_A2 W at low temperatures compared to older phase diagrams obtained from phase diagram data only.
{"title":"Assessed uncertainty in the Ti-W phase diagram combining experimental and ab-initio data","authors":"Tobias Spitaler, Lorenz Romaner","doi":"10.1016/j.calphad.2025.102872","DOIUrl":"10.1016/j.calphad.2025.102872","url":null,"abstract":"<div><div>The binary Ti-W system is reassessed with uncertainty quantification using the open source software ESPEI (Extensible, Self-optimizing Phase Equilibria Infrastructure). Mixing energy data at 0<!--> <!-->K from ab-initio are used to supplement the phase diagram data measured at 1373<!--> <!-->K and above. For the parameter optimization, Bayesian Inference with Markov Chain Monte Carlo is used as implemented in ESPEI, which allows for an inherent uncertainty quantification of the model parameters and a propagation of the uncertainty to the phase diagram, mixing enthalpy, and the position of invariant points. The new phase diagram shows a higher solubility of Ti in BCC_A2 W at low temperatures compared to older phase diagrams obtained from phase diagram data only.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102872"},"PeriodicalIF":1.9,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155691","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 : 2025-09-26DOI: 10.1016/j.calphad.2025.102882
Juan Chen , Zhanqi E , Na Ta , Jinkun Xiao , Lijun Zhang
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.
{"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 (CoCrFeMn<sub>0.2</sub>Ni, Al<sub>x</sub>CoCrFeNi (x = 0.2 or 0.3), and CoCrCu<sub>0.2</sub>FeNi 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 <strong>Hi</strong>gh-<strong>t</strong>hroughput <strong>D</strong>etermination of <strong>I</strong>nterdiffusion <strong>C</strong>oefficients (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 Al<sub>x</sub>CoCrFeNi/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}
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