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

Crystal structure and thermodynamic properties of post-spinel-type CaV2O4 at high temperatures (298.15–1373 K) 后尖晶石型CaV2O4高温（298.15 ~ 1373 K）晶体结构与热力学性质

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-06-21 DOI: 10.1016/j.calphad.2025.102850

Dapeng Zhong , Jie Yu , Xin Jin , Guishang Pei , Wenhao Yu , Qingyun Huang , Changcai Zhou , Xuewei Lv , Wei Lv

{"title":"Crystal structure and thermodynamic properties of post-spinel-type CaV2O4 at high temperatures (298.15–1373 K)","authors":"Dapeng Zhong , Jie Yu , Xin Jin , Guishang Pei , Wenhao Yu , Qingyun Huang , Changcai Zhou , Xuewei Lv , Wei Lv","doi":"10.1016/j.calphad.2025.102850","DOIUrl":"10.1016/j.calphad.2025.102850","url":null,"abstract":"<div><div>We conducted an analysis of the crystal structure and thermodynamic properties of CaV<sub>2</sub>O<sub>4</sub> synthesized through high-temperature solid-state calcination under elevated temperature conditions. The XRD analysis indicated that CaV<sub>2</sub>O<sub>4</sub> crystallizes in an orthorhombic structure, characterized by unit cell parameters <em>a</em> = 9.21311(10) Å, <em>b</em> = 3.008421(35) Å, <em>c</em> = 10.68206(12) Å, and <em>α</em> = <em>β</em> = <em>γ</em> = 90°. The enthalpy of formation and entropy of CaV<sub>2</sub>O<sub>4</sub> at 298.15 K are −1890.56 ± 5.84 kJ/mol J·mol<sup>−1</sup> and 129.62 ± 1.09 J·mol<sup>−1</sup> K<sup>−1</sup>, respectively. The heat capacity of CaV<sub>2</sub>O<sub>4</sub> at 573–1373 K was determined using drop calorimetry, yielding the expression <em>C</em><sub><em>p</em></sub> = 165.7748 + 3.2353 × 10<sup>−2</sup><em>T</em> - 2.64268 × 10<sup>6</sup><em>T</em><sup>−2</sup> (J·mol<sup>−1</sup>·K<sup>−1</sup>). Additional thermodynamic data for CaV<sub>2</sub>O<sub>4</sub> were derived using the <em>C</em><sub><em>p,m</em></sub> expression at elevated temperatures.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102850"},"PeriodicalIF":1.9,"publicationDate":"2025-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144331373","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 description of binary Er-Si and ternary Al-Si-Er systems 二元Er-Si和三元Al-Si-Er体系的实验研究和热力学描述

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-06-09 DOI: 10.1016/j.calphad.2025.102839

Jin Tao , Rui Zhang , Yuhan Wang , Zewei Chen , Shitao Zhang , Caimin Huang , Qianxin Long , Zhao Lu , Like Tao , Qingrong Yao , Jiang Wang

{"title":"Experimental investigation and thermodynamic description of binary Er-Si and ternary Al-Si-Er systems","authors":"Jin Tao , Rui Zhang , Yuhan Wang , Zewei Chen , Shitao Zhang , Caimin Huang , Qianxin Long , Zhao Lu , Like Tao , Qingrong Yao , Jiang Wang","doi":"10.1016/j.calphad.2025.102839","DOIUrl":"10.1016/j.calphad.2025.102839","url":null,"abstract":"<div><div>In this study, thermodynamic optimization of the Er-Si binary system was performed using the CALPHAD method. The calculated phase diagram showed good consistency with existing experimental data. Furthermore, the phase equilibrium of the Al-Si-Er ternary system was investigated via electron probe microanalysis (EPMA) and X-ray diffraction (XRD), building on prior experimental data. Based on the experimental results obtained in this work and literature reports, the thermodynamic parameters of the Al-Si-Er ternary system were optimized. Both calculated isothermal cross section at 600 °C and the vertical cross section along Al<sub>70</sub>Si<sub>30</sub>-Al<sub>70</sub>Er<sub>30</sub> (at. %) in the ternary system are in agreement with experimental data, indicating reliability of the thermodynamic description. This work provides essential foundational data for the development of high-performance rare earth Al-Si-Er alloys.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102839"},"PeriodicalIF":1.9,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144243397","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 optimization of Co-Al-V ternary system Co-Al-V三元体系的实验测定及热力学优化

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-06-01 DOI: 10.1016/j.calphad.2025.102837

Xinming Wang , Ying Ran , Zheng Peng , Guangjing Liao , Siqi Wang , Xuemei Ouyang , Yan Liu , Min Zhou , Fucheng Yin , Jingxian Hu

{"title":"Experimental determination and thermodynamic optimization of Co-Al-V ternary system","authors":"Xinming Wang , Ying Ran , Zheng Peng , Guangjing Liao , Siqi Wang , Xuemei Ouyang , Yan Liu , Min Zhou , Fucheng Yin , Jingxian Hu","doi":"10.1016/j.calphad.2025.102837","DOIUrl":"10.1016/j.calphad.2025.102837","url":null,"abstract":"<div><div>Novel Co-based superalloys, which possess superior high-temperature performance and oxidation resistance, have been extensively employed in high-temperature applications. Studying the phase relationships of Co-based alloys is crucial for their practical applications. The phase relationships in the isothermal section of the Co-Al-V ternary system at 1373 K (1100 °C) were experimentally determined by scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS) and X-ray diffraction (XRD). Nine three-phase regions were experimentally confirmed. On the basis of the previous data and the present experimental results, thermodynamic optimization of the Co-Al-V ternary system was conducted via the CALPHAD method. The calculated results are in good agreement with the experimental results, and a set of reasonable and self-consistent thermodynamic parameters has been obtained. These results provide a basis for the design of Co-based alloys and enrich the database of Co-based alloys.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102837"},"PeriodicalIF":1.9,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144178116","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

Application of polyhedron model to predict heat capacity of mixed oxides 多面体模型在混合氧化物热容预测中的应用

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-05-20 DOI: 10.1016/j.calphad.2025.102836

Jesus Alejandro Arias-Hernandez , Sun Yong Kwon , Elmira Moosavi-Khoonsari

{"title":"Application of polyhedron model to predict heat capacity of mixed oxides","authors":"Jesus Alejandro Arias-Hernandez , Sun Yong Kwon , Elmira Moosavi-Khoonsari","doi":"10.1016/j.calphad.2025.102836","DOIUrl":"10.1016/j.calphad.2025.102836","url":null,"abstract":"<div><div>The heat capacity of mixed oxides can be estimated using a linear summation of the heat capacities of their structural constituent polyhedra. This approach is particularly useful for hygroscopic and volatile oxides, where experimental data can be difficult to obtain. The present work aims to enhance the polyhedron model (PM) by incorporating contributions from second-order transitions, including magnetic and site order-disorders, into <span><math><mrow><msub><mi>C</mi><mi>p</mi></msub></mrow></math></span> and expanding it to include ZnO and PbO-containing systems in comparison to the previous version of the model. A regression analysis was performed over the new dataset consisting of the properties of 85 compounds in the system Li-Na-K-Ca-Mg-Mn-Fe-Pb-Zn-Al-Ti-Si-O to obtain optimized <span><math><mrow><msub><mi>C</mi><mi>p</mi></msub></mrow></math></span> for 20 constituent polyhedra. We validate the updated PM against experimental data, demonstrating an overall improvement between 7 and 9 % in the estimation of <span><math><mrow><msub><mi>C</mi><mi>p</mi></msub></mrow></math></span> compared to the previous version of the model. We also compare the updated model with well-established models in the literature, such as the Neumann-Kopp Rule, and ab-initio calculations. The PM shows higher precision than NKR and the linear summation nature of PM endows the model with simplicity which contrasts with ab-initio calculations. Additionally, the model has demonstrated an inherent self-correction capability relative to the original input values, as shown for K<sub>2</sub>Si<sub>4</sub>O<sub>9</sub>. The model is also applied to predict the heat capacity of 10 compounds in the Na<sub>2</sub>O-PbO-SiO<sub>2</sub> and Na<sub>2</sub>O-ZnO-SiO<sub>2</sub> systems, where experimental data are lacking.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102836"},"PeriodicalIF":1.9,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144090365","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

The SGTE collection of binary datasets 二进制数据集的SGTE集合

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-05-12 DOI: 10.1016/j.calphad.2025.102833

Bengt Hallstedt

引用次数: 0

Application of the OpenCalphad software to optimization of the Au-Mg system OpenCalphad软件在Au-Mg体系优化中的应用

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-05-12 DOI: 10.1016/j.calphad.2025.102835

Wojciech Gierlotka , Adam Dębski , Władysław Gąsior , Roman Dębski , Magda Pęska , Marek Polański

{"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":"2025-05-12","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}

引用次数: 0

Phase diagram evaluation and experimental characterization of the Al-Bi-Ge ternary system Al-Bi-Ge三元体系的相图评价与实验表征

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-05-02 DOI: 10.1016/j.calphad.2025.102834

Veljko Minic , Miljana Popovic , Milena Zecevic , Jelena Miladinovic , Aleksandar Djordjevic

{"title":"Phase diagram evaluation and experimental characterization of the Al-Bi-Ge ternary system","authors":"Veljko Minic , Miljana Popovic , Milena Zecevic , Jelena Miladinovic , Aleksandar Djordjevic","doi":"10.1016/j.calphad.2025.102834","DOIUrl":"10.1016/j.calphad.2025.102834","url":null,"abstract":"<div><div>In this work, the ternary system Al-Bi-Ge has been studied. Phase diagrams were calculated using Pandat software while experimentally tested alloys come from three vertical and two isothermal sections. The three vertical sections Al-BiGe, Bi-AlGe and Ge-AlBi were investigated by differential thermal analysis (DTA) and experimental phase diagrams were compared with calculated ones based on the experimental results. Selected alloys from the isothermal section at 400 °C and as-cast samples were investigated by X-ray diffraction (XRD) and energy dispersive spectrometry (EDS). The microstructure of the investigated samples was characterized by optical microscopy (OM) and the scanning electron microscopy (SEM). The microstructure of all samples annealed at 400 °C, consists of three phases L, (Al) and (Ge), while in the microstructure of as-cast samples phases (Al), (Bi) and (Ge) are detected. Microstructure of as-cast samples were compared with calculated isothermal section at 25 °C. Brinell hardness, electrical conductivity and electrical resistivity were measured for selected ternary alloys. Based on the experimental values and using a suitable mathematical model, these properties were predicted by RSM methodology for all composition ranges.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102834"},"PeriodicalIF":1.9,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899529","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 description of the Fe–Nb–Zr system Fe-Nb-Zr体系的实验测定与热力学描述

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-04-29 DOI: 10.1016/j.calphad.2025.102831

Ziyu Cao , Lei Zou , Huimin Zheng , Cuiping Guo , Zhenmin Du

引用次数: 0

Ternary compounds and phase equilibria at 320 °C of the Mg–Zn–La system in the region below 50 at%La Mg-Zn-La体系在320°C时的三元化合物及其在50%以下的相平衡

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-04-26 DOI: 10.1016/j.calphad.2025.102832

Peisheng Wang , Hui Luo , Wei He , Honghui Xu

{"title":"Ternary compounds and phase equilibria at 320 °C of the Mg–Zn–La system in the region below 50 at%La","authors":"Peisheng Wang , Hui Luo , Wei He , Honghui Xu","doi":"10.1016/j.calphad.2025.102832","DOIUrl":"10.1016/j.calphad.2025.102832","url":null,"abstract":"<div><div>Accurate phase diagrams are indispensable to boost the development of novel magnesium alloys. Up to now, however, there are still tremendous uncertainties about the number of the stable ternary compounds and related phase relationships in the Mg–Zn–La system. The Mg–Zn–La phase diagram at 320 °C in the region of <50 at% La was investigated by using 45 equilibrated alloys. Ten ternary compounds (labeled as τ<sub>1</sub> to τ<sub>10</sub>) were found and their homogeneity ranges were measured. Two of the ternary compounds, i.e. τ<sub>1</sub> (space group Cmc2<sub>1</sub>) and τ<sub>8</sub> (space group Immm), are identified to be the reported τ<sub>1</sub>-La(Mg,Zn)<sub>11</sub> and La<sub>3</sub>(Mg,Zn)<sub>11</sub> in literature, respectively. The remaining eight ternary compounds (τ<sub>2</sub> to τ<sub>7</sub>, τ<sub>9</sub> and τ<sub>10</sub>) are newly found in the present work. The lattice parameters for five of the ternary compounds (τ<sub>1</sub> to τ<sub>3</sub>, τ<sub>6</sub> and τ<sub>8</sub>) were calculated with the Jade 6.5 software, based on the XRD patterns. The LaMg<sub>2</sub> phase was found at 320 °C and could be tentatively considered as a stabilized ternary phase with the third elements. Both the τ<sub>9</sub> and τ<sub>10</sub>, which are in phase equilibrium with the (Mg) matrix and very close to the Mg-Zn side, are expected to act as important strengthening phases in the Mg-Zn based alloys.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102832"},"PeriodicalIF":1.9,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874279","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

Phase equilibria in the Co–Ta–W system at 1373 and 1473 K 1373和1473 K时Co-Ta-W体系的相平衡

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-04-21 DOI: 10.1016/j.calphad.2025.102828

Juwei Chen , Dawei Wei , Yue Ma , Wenli Bao

引用次数: 0