Calphad-computer Coupling of Phase Diagrams and Thermochemistry最新文献_第2页

Experimental investigation and thermodynamic calculation of the B-Co-Ti ternary system

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-03-17 DOI: 10.1016/j.calphad.2025.102819

Xuemei Ouyang , Quan wang , Fucheng Yin , Yuling Shi , Jingxian Hu

{"title":"Experimental investigation and thermodynamic calculation of the B-Co-Ti ternary system","authors":"Xuemei Ouyang , Quan wang , Fucheng Yin , Yuling Shi , Jingxian Hu","doi":"10.1016/j.calphad.2025.102819","DOIUrl":"10.1016/j.calphad.2025.102819","url":null,"abstract":"<div><div>The phase equilibrium of the B-Co-Ti ternary system is important for the preparation and development of Co-containing TiB<sub>2</sub>-based ceramics. To obtain the liquidus projection, 54 kinds of as-cast alloys were prepared via arc melting. The microstructures and solidification paths of the 54 kinds of alloys were analyzed by scanning electron microscopy, electron probe microanalysis, X-ray diffraction and differential scanning calorimetry. The results show that the proposed liquidus projection of the B-Co-Ti ternary system contains 15 primary precipitation regions: BCC, CoTi<sub>2</sub>, CoTi, Co<sub>2</sub>Ti, Co<sub>3</sub>Ti, αCo, TiB, Ti<sub>3</sub>B<sub>4</sub>, TiB<sub>2</sub>, (B), CoB, Co<sub>2</sub>B, Co<sub>3</sub>B, τ<sub>1</sub> and τ<sub>2</sub>. Six E-type and nine U-type ternary invariant reactions are suggested on the basis of experimental data. The thermodynamic calculation of the B-Co-Ti ternary system was carried out, and a set of self-consistent thermodynamic parameters was obtained. The calculated liquidus projection and 800 °C isothermal sections are in good agreement with the experimental data.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102819"},"PeriodicalIF":1.9,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632063","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 the sulfur and the nickel-sulfur systems

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-03-16 DOI: 10.1016/j.calphad.2025.102821

Wenhao Ma , Julian Gebauer , Andreas Klaus Czerny , Maryam Rahimi Chegeni , Isabella Gallino , Ralf Busch , Hans Jürgen Seifert

引用次数: 0

Thermodynamic modeling of the Mg-Zn-Nd system and its application to solidification

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-03-09 DOI: 10.1016/j.calphad.2025.102820

Chengyang Ma , Shao-Yang Wang , Weisen Zheng , Jingya Wang , Huarui Cao , Xiao-Gang Lu

{"title":"Thermodynamic modeling of the Mg-Zn-Nd system and its application to solidification","authors":"Chengyang Ma , Shao-Yang Wang , Weisen Zheng , Jingya Wang , Huarui Cao , Xiao-Gang Lu","doi":"10.1016/j.calphad.2025.102820","DOIUrl":"10.1016/j.calphad.2025.102820","url":null,"abstract":"<div><div>The excellent thermal conductivity and mechanical properties of Mg-Zn-Nd alloys are closely linked to the formation of intermetallic compounds and the solubility in the αMg matrix after their formation. However, recent experimental findings on new ternary compounds highlight gaps in the understanding of the phase equilibrium relationships, which complicates design of advanced Mg-Zn-Nd alloys. To address this, all the experimental phase equilibrium data available in the literature were critically evaluated. Thermodynamic modeling of the Mg-Zn-Nd system was performed based on the selected reliable experimental data and updated binary thermodynamic descriptions. The seven ternary compounds (τ1 to τ6 and (Mg,Zn)<sub>12</sub>Nd) in the Mg-Zn-Nd system were modeled using compound energy formalism (CEF), particularly considering the consistency between their homogeneity range and crystallographic sublattices. The thermodynamic model parameters optimized in this study satisfactorily reproduced the isothermal sections, isoplethal sections, and liquidus projections. Combined with the Scheil–Gulliver model, the solidification behavior of Mg-Zn-Nd alloys was predicted. The predicted results were consistent with the experimental data, further demonstrating the reliability and practical applicability of the thermodynamic description developed in this study.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102820"},"PeriodicalIF":1.9,"publicationDate":"2025-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143578983","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

High throughput determination of diffusion coefficients and hardness using diffusion couple technique of γ-phase Fe-Ni-Cu alloys at 1000 °C

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-03-04 DOI: 10.1016/j.calphad.2025.102809

Susanta Kumar Nayak, Kaustubh N. Kulkarni

{"title":"High throughput determination of diffusion coefficients and hardness using diffusion couple technique of γ-phase Fe-Ni-Cu alloys at 1000 °C","authors":"Susanta Kumar Nayak, Kaustubh N. Kulkarni","doi":"10.1016/j.calphad.2025.102809","DOIUrl":"10.1016/j.calphad.2025.102809","url":null,"abstract":"<div><div>A high-throughput method was employed for γ-phase Fe-Ni-Cu alloy system. In this study solute and intrinsic diffusivities are determined from interdiffusion coefficients, alongside determining nano-indent hardness from diffusion couple experiments. This could be an important study to obtain various diffusivities and hardness-composition relationship with minimum experiments. Analysis of inter and intrinsic diffusion coefficients, along with thermodynamic factors, revealed significant diffusional interactions among the alloy elements. In addition, it has been shown that Cu is the slowest diffusing species, and the solute diffusivities alone cannot be used as criterion for determining the kinetics of alloying elements. The diffusion interactions in inter and intrinsic diffusion need not to be similar but interdiffusion coefficients are more convenient in practical uses. A high-throughput hardness-composition relations were developed, which illustrate the applicability of diffusion couples to enable high throughput determination of various properties as functions of compositions.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102809"},"PeriodicalIF":1.9,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551038","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

A new algorithm to optimize thermodynamic parameters: Application to the Ag-Pd and La-C systems 优化热力学参数的新算法：银-钯和喇-钴体系的应用

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-03-03 DOI: 10.1016/j.calphad.2025.102810

Xinyi Zhang , Liang Zhang , Taibai Fu , Jiangxing Wang , Bo Wang , Ziqing Xie , Yuling Liu , Yong Du

引用次数: 0

Identifying independent components and internal process order parameters in nonequilibrium multicomponent nonstoichiometric compounds

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-03-01 DOI: 10.1016/j.calphad.2025.102807

Yanzhou Ji , Yueze Tan , Long-Qing Chen

引用次数: 0

Corrigendum to “Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives” [CALPHAD 82 (2023) 102580]

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-03-01 DOI: 10.1016/j.calphad.2024.102775

Z.-K. Liu

引用次数: 0

DCal.app: A user-friendly tool for tracer and interdiffusion coefficient in FCC/BCC/HCP alloys DCal.app：用于计算 FCC/BCC/HCP 合金中示踪剂和相互扩散系数的用户友好型工具

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-03-01 DOI: 10.1016/j.calphad.2025.102811

Haiyu Luo, Wensheng Liu, Yunzhu Ma, Chaoping Liang

{"title":"DCal.app: A user-friendly tool for tracer and interdiffusion coefficient in FCC/BCC/HCP alloys","authors":"Haiyu Luo, Wensheng Liu, Yunzhu Ma, Chaoping Liang","doi":"10.1016/j.calphad.2025.102811","DOIUrl":"10.1016/j.calphad.2025.102811","url":null,"abstract":"<div><div>The Diffusion Coefficient Calculation software (DCal.app) is a free, user-friendly tool designed to investigate the atomic diffusivity and mobility of the most common alloy structures, like FCC, BCC, and HCP by pre- and post-processing the results of first-principles calculation. The software with intuitive graphical user interface (GUI) enables users to obtain tracer diffusion coefficients, interdiffusion coefficients, and mobility parameters for binary alloys. Additionally, DCal.app can generate the perfect structures of any supercell size, as well as the initial and final defect state structures for each diffusion path based on the analytical diffusion models. The software also provides a way to estimate the key factors in atomic diffusion behavior such as jump frequency, correlation factor, and vacancy concentration. This article offers a concise overview of the current version of DCal.app, including the underlying theory of atomic diffusion, the algorithm, and the various functions it incorporates. Four examples are provided to demonstrate each function in our software. The application of DCal.app optimizes resource efficiency in obtaining the kinetic properties, accelerating research in common alloys with precise mobility database.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102811"},"PeriodicalIF":1.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526776","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 modeling of the Co-Ni-B system

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-02-24 DOI: 10.1016/j.calphad.2025.102804

Hong Bo, Rui Cheng, Yanwei Han, Xudong Chen, Li-min Wang

引用次数: 0

Experimental investigation and thermodynamic optimization of the Sc-Sb binary system

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-02-18 DOI: 10.1016/j.calphad.2025.102808

Mingzhong Yuan, Changrong Li, Cuiping Guo, Zhenmin Du

{"title":"Experimental investigation and thermodynamic optimization of the Sc-Sb binary system","authors":"Mingzhong Yuan, Changrong Li, Cuiping Guo, Zhenmin Du","doi":"10.1016/j.calphad.2025.102808","DOIUrl":"10.1016/j.calphad.2025.102808","url":null,"abstract":"<div><div>The phase relationships of the Sc-Sb binary system were experimentally investigated using the heat-treated alloys as well as the as-cast alloys by scanning electron microscopy with energy dispersive spectrometer (SEM-EDS), powder X-ray diffraction (XRD) and differential scanning calorimetry (DSC). Four stable intermetallic phases, Sc<sub>2</sub>Sb, Sc<sub>4</sub>Sb<sub>2.52</sub>, Sc<sub>5</sub>Sb<sub>3</sub> and ScSb, are confirmed to exist in the Sc-Sb binary system. The phases Sc<sub>5</sub>Sb<sub>3</sub>, Sc<sub>4</sub>Sb<sub>2.52</sub> and ScSb solidify congruently while the phases Sc<sub>2</sub>Sb is formed through the peritectic transformation. There are six invariant reactions in the Sc-Sb system. The liquid compositions of the four eutectic isothermal reactions are approximately 16.3 at.% Sb at 1188 °C for L → <em>α</em>-Sc + Sc<sub>2</sub>Sb, 38.3 at.% Sb at 1548 °C for L → Sc<sub>5</sub>Sb<sub>3</sub> + Sc<sub>4</sub>Sb<sub>2.52</sub>, 48.4 at.% Sb at 1442 °C for L → Sc<sub>4</sub>Sb<sub>2.52</sub> + ScSb and 88.0 at.% Sb at 575 °C for L → ScSb + Rhom-Sb, and a peritectic isothermal reaction is about 23.2 at.% Sb at 1349 °C for L + Sc<sub>5</sub>Sb<sub>3</sub> → Sc<sub>2</sub>Sb. The liquid composition of the metatectic isothermal reaction <em>β</em>-Sc → <em>α</em>-Sc + L is 14.39 at.% Sb at 1263 °C. The solubilities of Sb in <em>α</em>-Sc are 3.8, 4.8 and 5.5 at.% Sb at 1000, 1100 and 1200 °C, respectively. According to the experimental heat capacity of the Sc<sub>4</sub>Sb<sub>2.52</sub> compound, the Gibbs energy of this compound was firstly determined from 0 to 2000 K. Based on the presently obtained experimental data and the data from literatures, the Sc-Sb system was thermodynamically described and critically assessed by means of the CALPHAD approach. A self-consistent set of thermodynamic parameters was obtained. The calculated results show good agreement with the experimental data.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"88 ","pages":"Article 102808"},"PeriodicalIF":1.9,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143429474","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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