Calphad-computer Coupling of Phase Diagrams and Thermochemistry最新文献_第3页

Experimental investigation and thermodynamic modelling of the Ag-Zr system Ag-Zr体系的实验研究与热力学建模

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2026-03-01 Epub Date: 2026-02-09 DOI: 10.1016/j.calphad.2026.102922

C. Antion , M. Barrachin , P. Benigni , I. Crassous , A. Decreton , E. Fischer , S. Gyasi , A. Janghorban , M. Lomello-Tafin , G. Mikaelian , I. Nuta , J. Rogez

{"title":"Experimental investigation and thermodynamic modelling of the Ag-Zr system","authors":"C. Antion , M. Barrachin , P. Benigni , I. Crassous , A. Decreton , E. Fischer , S. Gyasi , A. Janghorban , M. Lomello-Tafin , G. Mikaelian , I. Nuta , J. Rogez","doi":"10.1016/j.calphad.2026.102922","DOIUrl":"10.1016/j.calphad.2026.102922","url":null,"abstract":"<div><div>After reviewing existing studies and conducting a new experimental investigation on the Ag-Zr phase diagram, a new CALPHAD model for the Ag-Zr system is presented. These experiments include, differential thermal analyses over the whole composition range, silver activity measurements and a determination of the standard enthalpy of formation of AgZr by calorimetry. The discussion about how AgZr and AgZr<sub>2</sub> decompose is resolved, showing congruent melting and peritectic decomposition, respectively. The model accurately reproduces the phase diagram, but more experiments are needed for the liquidus and solidus of β(Zr), especially in zirconium-rich areas. It is noteworthy that sub-stoichiometric yttria crucibles have been successfully tested in this study with melts containing metallic zirconium. The model matches measured silver activities well, giving confidence in the estimated enthalpy of formation of compounds, which were previously thought to be not exothermic enough in other models. The calculated enthalpy of formation for AgZr fits within the experimental uncertainty range. Future experiments on the heat capacities of intermetallic compounds could further improve the Ag-Zr system model.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"92 ","pages":"Article 102922"},"PeriodicalIF":1.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146184654","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 phase equilibria and thermodynamic modeling of the Al–Co–Ti ternary system Al-Co-Ti三元体系的实验相平衡和热力学模型

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2026-03-01 Epub Date: 2025-12-13 DOI: 10.1016/j.calphad.2025.102911

Yuanlu Zhou , Chenyang Zhou , Jiaxin Cui , Weibin Xie , Huiming Chen , Hang Wang

{"title":"Experimental phase equilibria and thermodynamic modeling of the Al–Co–Ti ternary system","authors":"Yuanlu Zhou , Chenyang Zhou , Jiaxin Cui , Weibin Xie , Huiming Chen , Hang Wang","doi":"10.1016/j.calphad.2025.102911","DOIUrl":"10.1016/j.calphad.2025.102911","url":null,"abstract":"<div><div>The microstructural and compositional analyses were carried out for 30 ternary equilibrated alloys to investigate the Al–Co–Ti phase equilibria at 1173 K. 14 three-phase equilibrium regions with 3 ternary compounds were confirmed at this temperature in the Al–Co–Ti system. Subsequently, the thermodynamic modeling of this system was conducted via the CALculation of PHAse Diagram (CALPHAD) method based on the experimental data from this study and the literature. The substitutional model was utilized for assessing the disordered solution phases Liquid, A1 (Al and γCo), A2 (βTi) and A3 (αCo and αTi). Both A1-L1<sub>2</sub> and A2-B2 order-disorder transitions were modeled simultaneously utilizing a single Gibbs energy function. The binary intermetallic phases Co<sub>2</sub>Ti(h), Co<sub>2</sub>Ti(c) and CoTi<sub>2</sub> were described as (Al,Co,Ti)<sub>2</sub>(Al,Co,Ti)<sub>1</sub>, (Al,Co,Ti)<sub>2</sub>(Al,Co,Ti)<sub>1</sub> and Co<sub>1</sub>(Al,Ti)<sub>2</sub>, while the others with the limited ternary solubility were treated as binary compounds. The ternary intermetallic phases τ<sub>1</sub>, τ<sub>2</sub> and τ<sub>3</sub> were modeled in the form of Al<sub>0.66</sub>Co<sub>0.05</sub>Ti<sub>0.29</sub>, (Al,Ti)<sub>16</sub>Ti<sub>6</sub>(Co,Ti)<sub>7</sub> and (Al,Ti)<sub>1</sub>Co<sub>2</sub>(Al,Co,Ti)<sub>1</sub>. A set of self-consistent thermodynamic parameters for this system has been provided, and the majority of the experimental data can be reproduced well with the parameters.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"92 ","pages":"Article 102911"},"PeriodicalIF":1.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735889","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

Diffusivities and atomic mobilities of fcc phase in Co-rich Co–Fe–Ti system: Experimental study and CALPHAD assessment 富Co-Fe-Ti体系中fcc相的扩散率和原子迁移率：实验研究和CALPHAD评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2026-03-01 Epub Date: 2026-02-12 DOI: 10.1016/j.calphad.2026.102925

Jiaxing Sun , Daomin Ye , Lingbing Meng , Zhenmin Du

引用次数: 0

Experimental and thermodynamic investigation of the Nd-Fe-Sm system Nd-Fe-Sm体系的实验与热力学研究

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2026-03-01 Epub Date: 2025-12-31 DOI: 10.1016/j.calphad.2025.102915

Jiacheng Mei , Chengliang Qiu , Shuhong Liu, Yong Du

{"title":"Experimental and thermodynamic investigation of the Nd-Fe-Sm system","authors":"Jiacheng Mei , Chengliang Qiu , Shuhong Liu, Yong Du","doi":"10.1016/j.calphad.2025.102915","DOIUrl":"10.1016/j.calphad.2025.102915","url":null,"abstract":"<div><div>Phase equilibria of the Nd-Fe-Sm system were investigated by combining experiments with thermodynamic calculations. Using electron probe microanalysis and X-ray powder diffraction analysis, the isothermal sections at 673 and 873 K were investigated, and revealed similar phase equilibria, except for a minor difference in the solid solubility of the binary compounds. No ternary compounds were identified. There are three three-phase regions and four two-phase regions at 673 K and three three-phase regions and five two-phase regions at 873 K experimentally observed in this work. Due to the comparable atomic radii and electronegativities of Nd and Sm, the continuous solid solution Fe<sub>17</sub>(Nd,Sm)<sub>2</sub> was formed between Fe<sub>17</sub>Sm<sub>2</sub> and Fe<sub>17</sub>Nd<sub>2</sub>. The solubility of Nd in Fe<sub>2</sub>Sm and Fe<sub>3</sub>Sm, along with that of Sm in Fe<sub>17</sub>Nd<sub>5</sub>, was determined to be 14.09 at.%, 2.98 at.% and 12.30 at.% at 673 K, and 15.91 at.%, 3.90 at.% and 12.04 at.% 873 K, respectively. Thermodynamic optimization of the Nd-Sm and Nd-Fe-Sm systems were performed using the CALPHAD method based on the experimental data obtained from this work and literature. Based on the obtained thermodynamic parameters, the calculated isothermal sections, vertical sections and liquidus projection as well as the solidification path of the Nd-Fe-Sm alloys are in reasonable agreement with the experimental observation, indicating a self-consistent set of thermodynamic parameters of the system was presently obtained.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"92 ","pages":"Article 102915"},"PeriodicalIF":1.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880600","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 : 2025-12-01 Epub Date: 2025-09-27 DOI: 10.1016/j.calphad.2025.102872

Tobias Spitaler, Lorenz Romaner

引用次数: 0

A third-generation Calphad description of pure Nb 纯Nb的第三代calphhad描述

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-11-17 DOI: 10.1016/j.calphad.2025.102894

Felicia Larsson , Lorenzo Fenocchio , Qing Chen , Gabriele Cacciamani , Malin Selleby

{"title":"A third-generation Calphad description of pure Nb","authors":"Felicia Larsson , Lorenzo Fenocchio , Qing Chen , Gabriele Cacciamani , Malin Selleby","doi":"10.1016/j.calphad.2025.102894","DOIUrl":"10.1016/j.calphad.2025.102894","url":null,"abstract":"<div><div>The development of advanced thermodynamic descriptions for pure elements is essential for accurate modelling of multicomponent systems. The third-generation Calphad descriptions incorporate physical effects such as electronic, vibrational and anharmonic contributions. In this study, we have developed a third-generation Calphad description for pure niobium (Nb). Thermodynamic properties of key phases — bcc, fcc, hcp and liquid — are presented for pure Nb. The vibrational contribution to the heat capacity of the solid phases has been modelled with the Einstein model, and the liquid phase has been modelled with the two-state model. In addition, the modelling of unstable phases has been extensively analysed. The traditional Calphad approach is evaluated and compared with the ab initio approach, which has a stronger theoretical basis. The 0 K energies of the unstable phases, fcc and hcp, have been selected from ab initio calculations using the inflection–detection method. Good agreement has been achieved with the selected experimental and ab initio data.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102894"},"PeriodicalIF":1.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145568519","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 description of aluminum -cadmium-magnesium system 铝-镉-镁体系热力学描述

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-09-13 DOI: 10.1016/j.calphad.2025.102881

Daiman Zhu , Xiaohan Liu , Nele Moelans

引用次数: 0

Experimental investigation and thermodynamic assessment of the Al-Zr-Mn system Al-Zr-Mn体系的实验研究与热力学评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-10-27 DOI: 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

引用次数: 0

Experimental determination and thermodynamic assessment of the Fe-Dy-Y system Fe-Dy-Y体系的实验测定及热力学评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-11-08 DOI: 10.1016/j.calphad.2025.102893

Weiyin Huang , Wei Yang , Xiaozhong Huang , Zhi Li , Xinming Wang , Peisheng Wang , Shuhong Liu , Yong Du

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 : 2025-12-01 Epub 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":"2025-12-01","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