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

Thermodynamic modeling of Mo–Os, W–Os and Mo–Os–W systems

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-03-26 DOI: 10.1016/j.calphad.2025.102823

Baogang Liu , Yong Du , Lei Huang , Yafei Pan

{"title":"Thermodynamic modeling of Mo–Os, W–Os and Mo–Os–W systems","authors":"Baogang Liu , Yong Du , Lei Huang , Yafei Pan","doi":"10.1016/j.calphad.2025.102823","DOIUrl":"10.1016/j.calphad.2025.102823","url":null,"abstract":"<div><div>Based on critical evaluation of the literature data, the Mo–Os and W–Os binary systems have been reviewed and assessed by means of the CALPHAD technique. The substitutional solution models are adopted to describe the liquid, bcc (βMo, βW) and hcp (αOs) phases, and the compound energy models with two sublattices are to describe the σ and Mo<sub>3</sub>Os phases. The phase equilibrium data of the Mo–Os and W–Os systems are well produced by the present modeling. Using the obtained thermodynamic parameters of the sub-binary systems, the thermodynamic description has been extended to the Mo–Os–W ternary system, covering the whole composition and temperature ranges. There is no ternary compound in this system. The σ phase forms a continuous solid solution crossing the phase diagram. A set of self-consistent thermodynamic parameters for the Mo–Os–W system is systematically optimized to describe to the bcc, σ and Mo<sub>3</sub>Os phases. Comprehensive comparisons between the calculated and reported phase diagram information show that the reliable information is satisfactorily accounted for by the present modeling. The liquidus projection and reaction scheme of the Mo–Os–W system are also generated by using the present thermodynamic parameters.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102823"},"PeriodicalIF":1.9,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143704753","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 assessment of the Dy-Fe-B system

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-03-24 DOI: 10.1016/j.calphad.2025.102826

Wei Yang , Yiwei Wang , Shuhong Liu , Peisheng Wang , Wei Zhai

引用次数: 0

Phase transformation temperatures of Sn-Ag-Bi-Cu quaternary system

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-03-21 DOI: 10.1016/j.calphad.2025.102822

Sinn-wen Chen , Yi-An Lee , Cheng-Hsi Ho , Jun Zhu , Hsin-Chieh Huang , Te-Wei Lin , Chuan Zhang

引用次数: 0

Multicomponent cluster variation method: Application to high entropy alloys

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-03-20 DOI: 10.1016/j.calphad.2025.102825

Vikas Jindal, Shrikant Lele

{"title":"Multicomponent cluster variation method: Application to high entropy alloys","authors":"Vikas Jindal, Shrikant Lele","doi":"10.1016/j.calphad.2025.102825","DOIUrl":"10.1016/j.calphad.2025.102825","url":null,"abstract":"<div><div>Cluster expansion, a method commonly used in computational thermodynamics, expresses the configurational properties of alloys as a sum of products of correlation functions and cluster expansion coefficients (CECs). The CECs are defined using a basis in configurational space that is not unique and changes during the extension of the generalized Ising model from binary alloys to multicomponent alloys. In contrast to the CALPHAD formulation, this change severely restricts the development and use of CEC-based databases. To address this, a new framework is introduced where lower-order CECs remain unchanged in higher-order systems. This is achieved by choosing configurational variables (and corresponding CECs) which are not dependent on a particular choice of basis as correlation functions (CFs). Such a set is provided by cluster variables (CVs), which represent the fraction of cluster configurations of various types. A carefully selected subset of independent CVs is chosen as CFs. Completeness of the basis is demonstrated by deriving expressions for all remaining CVs in terms of these new CFs for disordered bcc, fcc, and hcp structures. A set of CECs for the bcc phase of the Nb-Ti-V-Zr system has been developed using this new formulation. Optimized CECs of all binary and ternary subsystems of the Nb-Ti-V-Zr have been used in its construction. This is a crucial step towards creating a self-consistent computational thermodynamics database. The utility of the Nb-Ti-V-Zr database was demonstrated through calculations of thermodynamic quantities, SRO parameters, and phase diagrams. Additionally, a procedure is outlined to transform existing CALPHAD databases to CEC-based databases under certain assumptions.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102825"},"PeriodicalIF":1.9,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143679058","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 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