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

Diffusivities and atomic mobilities in the fcc phase Ni-Fe-X (X=Mo, W) system fcc相Ni-Fe-X （X=Mo， W）体系的扩散率和原子迁移率

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-21 DOI: 10.1016/j.calphad.2025.102857

Xinming Wang , Jia Liu , Jingxian Hu , Weimin Bai , Ying Ran , Fucheng Yin , Lebin Zhao , Jinhui Tang

{"title":"Diffusivities and atomic mobilities in the fcc phase Ni-Fe-X (X=Mo, W) system","authors":"Xinming Wang , Jia Liu , Jingxian Hu , Weimin Bai , Ying Ran , Fucheng Yin , Lebin Zhao , Jinhui Tang","doi":"10.1016/j.calphad.2025.102857","DOIUrl":"10.1016/j.calphad.2025.102857","url":null,"abstract":"<div><div>Ni-based superalloys have excellent high-temperature strength, oxidation resistance and creep resistance. Mo, Fe and W are important γ phase stable elements in nickel-based superalloys. The diffusion behavior of alloying elements in fcc phase Ni-Fe-X (X = Mo, W) alloys plays an important role in the microstructure evolution and material fabrication of Ni-based superalloys. In this work, the diffusion coefficients of the fcc Ni-Fe-X (X = Mo, W) system were determined by using the diffusion couple technique and the Whittle-Green method, and the atomic mobilities were evaluated based on the CALPHAD technique with the DICTRA module of the Thermo-calc software. Based on the evaluated mobility parameters, the calculation of diffusion coefficients and simulation of the diffusion processes of the diffusion couples were carried out to verify the accuracy of the parameters. The calculated diffusion coefficients and predicted composition-distance profiles and diffusion paths show good agreement with the experimental results.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102857"},"PeriodicalIF":1.9,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144672079","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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Experimental investigation and thermodynamic re-assessment of the Fe-Co-W phase diagram Fe-Co-W相图的实验研究与热力学再评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-18 DOI: 10.1016/j.calphad.2025.102856

C.B. Li, Z.Q. Wang, L.D. Ye, J.F. Wu, K.G. Wang, L.B. Liu, L.G. Zhang

引用次数: 0

Experimental investigation and thermodynamic calculation of the Si-Zr-Ag ternary system Si-Zr-Ag三元体系的实验研究与热力学计算

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-12 DOI: 10.1016/j.calphad.2025.102858

Zhaohui Long , Shan Yang , Lunjun Gong , Hong Bo , Cong Li , Haohan She , Fucheng Yin

{"title":"Experimental investigation and thermodynamic calculation of the Si-Zr-Ag ternary system","authors":"Zhaohui Long , Shan Yang , Lunjun Gong , Hong Bo , Cong Li , Haohan She , Fucheng Yin","doi":"10.1016/j.calphad.2025.102858","DOIUrl":"10.1016/j.calphad.2025.102858","url":null,"abstract":"<div><div>The phase equilibria in the Si-Zr-Ag ternary system at 650 °C and 750 °C were investigated using the equilibrated alloy approach. Scanning electron microscopy equipped with energy dispersive spectroscopy (SEM-EDS) and X-ray diffraction (XRD) have been applied to characterize the phase constitution of the alloys. At 650 °C and 750 °C, Six three-phase regions have been detected. The ternary compounds τ<sub>1</sub> and τ<sub>2</sub> were found in the two isothermal sections. τ<sub>1</sub> was identified as a body-centered cubic structure by transmission electron microscopy (TEM) analysis, with the lattice parameters determined as a = 0.3738 nm, α = β = γ = 90°. Based on the experimental results on phase equilibrium, the CALPHAD approach was used to develop the thermodynamic description of the Si-Zr-Ag ternary system. The calculated isothermal sections show excellent agreement with the experimental ones. Then, the liquidus projection was predicted with the obtained thermodynamic parameters.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102858"},"PeriodicalIF":1.9,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144611619","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

aiMP and aiOQ databases in FactSage: Materials informatics relying on ab initio, machine learning and CALPHAD data FactSage中的aiMP和aiOQ数据库：基于从头算、机器学习和CALPHAD数据的材料信息学

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-10 DOI: 10.1016/j.calphad.2025.102838

C. Frueh, C. Aras, Ö. Büyükuslu, M. to Baben

{"title":"aiMP and aiOQ databases in FactSage: Materials informatics relying on ab initio, machine learning and CALPHAD data","authors":"C. Frueh, C. Aras, Ö. Büyükuslu, M. to Baben","doi":"10.1016/j.calphad.2025.102838","DOIUrl":"10.1016/j.calphad.2025.102838","url":null,"abstract":"<div><div>aiMP and aiOQ are databases derived from the 0 K density functional theory (DFT) calculations data stored in the Materials Project and Open Quantum Materials Database (OQMD) repositories, respectively. aiMP and aiOQ databases rely on methods to process 0 K DFT data using machine learning models trained on thousands of compounds. These models adjust formation enthalpies to improve consistency with existing CALPHAD (CALculation of PHAse Diagrams) databases and predict thermodynamic properties such as entropy and heat capacity as functions of temperature.</div><div>This work demonstrates three Materials Informatics applications of large-scale CALPHAD-compatible databases enabled by automated workflows.</div><div>First, a comparison was made between the SGTE Pure Substance database (SGPS), containing 3927 compounds, and the aiMP database, which includes overlapping entries for 1519 compounds. For these overlapping compounds, the enthalpy of formation, entropy at 298 K, and heat capacity at 298 K were analyzed. Any discrepancies exceeding the inherent error of the machine learning models were flagged. A literature survey was then conducted for compounds with larger discrepancies and erroneous data was confirmed in approximately 0.7% of the SGPS data.</div><div>Second, the aiMP database was used to estimate phase diagrams and identify potential new coating materials for SiC/SiC composites, which are under investigation as accident-tolerant fuel cladding materials.</div><div>Finally, it is shown that aiMP can serve as a starting point for both traditional and automated CALPHAD modeling. Three examples were explored Al-Ca, Mg-Si, and Ca-Li. These examples highlight the versatility of machine learning-enhanced thermodynamic databases in accelerating material discovery and improving database reliability.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102838"},"PeriodicalIF":1.9,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144588725","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

PanEvolution: Integrating CALPHAD, microstructure modeling, and finite element method PanEvolution：整合CALPHAD，微观结构建模和有限元方法

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-09 DOI: 10.1016/j.calphad.2025.102851

Weisheng Cao , Fan Zhang , Kamalnath Kadirvel , Shuanglin Chen , Eric Payton , Matthew Krug

{"title":"PanEvolution: Integrating CALPHAD, microstructure modeling, and finite element method","authors":"Weisheng Cao , Fan Zhang , Kamalnath Kadirvel , Shuanglin Chen , Eric Payton , Matthew Krug","doi":"10.1016/j.calphad.2025.102851","DOIUrl":"10.1016/j.calphad.2025.102851","url":null,"abstract":"<div><div>This paper introduces PanEvolution, a modeling platform that integrates CALPHAD, microstructure modeling, and finite element method (FEM). This work represents the third generation of Pandat software, designed to simulate the microstructure evolution of metallic materials during conventional manufacturing processes. The key features of PanEvolution include: (1) direct coupling of CALPHAD with various FEM software packages. This enables FEM packages to obtain accurate input of phase information for multi-component alloys and perform simulations of microstructure evolution for technically important metallic alloys, including precipitation, recrystallization, grain growth, and coarsening, during conventional manufacturing processes such as forging and rolling. (2) an open architecture that facilitates the easy replacement and swapping of fast-acting microstructure models. This enables microstructure evolution and property models developed by academia or industry to be easily integrated into the PanEvolution platform to maximize their value in industrial applications.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102851"},"PeriodicalIF":1.9,"publicationDate":"2025-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144579832","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 and thermodynamic assessment of the Co–Cr binary system Co-Cr二元体系的相平衡及热力学评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-06 DOI: 10.1016/j.calphad.2025.102853

Kazushige Ioroi, Haruhi Kumeta, Xiao Xu, Ryosuke Kainuma, Toshihiro Omori

引用次数: 0

Extension of the modified quasichemical model in the distinguishable-pair approximation to multicomponent solutions via an on-the-fly interpolation framework 利用动态插值框架将可分辨对近似中修正的准化学模型推广到多组分解

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-04 DOI: 10.1016/j.calphad.2025.102852

Kun Wang , Patrice Chartrand

{"title":"Extension of the modified quasichemical model in the distinguishable-pair approximation to multicomponent solutions via an on-the-fly interpolation framework","authors":"Kun Wang , Patrice Chartrand","doi":"10.1016/j.calphad.2025.102852","DOIUrl":"10.1016/j.calphad.2025.102852","url":null,"abstract":"<div><div>The Modified Quasichemical Model in the Distinguishable-Pair Approximation (MQMDPA) was originally developed to describe thermodynamic properties of binary solutions with manifold short-range ordering (SRO) among atoms. This study extends the MQMDPA to multicomponent solutions through the development of an on-the-fly bond-energy formalism (OTFBEF). The OTFBEF employs interpolation functions to dynamically transform bond energy expressions from binary to ternary and higher-order multicomponent systems. By fixing the interpolation functions to specific values, the OTFBEF seamlessly reduces to traditional geometric methods, the generic method, or the hybrid Kohler-Toop loop framework, ensuring compatibility with established approaches, particularly with the widely used MQMPA. The interpolation functions can be optimized using experimental data from ternary systems or theoretically defined through integral and partial methods, providing flexibility for both prediction and calibration. The versatility and generality of the OTFBEF empower the MQMDPA to model multicomponent solutions with complex configurations effectively. Future work will focus on expanding the MQMDPA within a two-sublattice framework to address reciprocal solutions, further enhancing its applicability.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102852"},"PeriodicalIF":1.9,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144549246","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 transformation temperatures of the Sn–In–Ni–Zn quaternary system Sn-In-Ni-Zn四元体系的相变温度

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-07-01 DOI: 10.1016/j.calphad.2025.102854

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

{"title":"Phase transformation temperatures of the Sn–In–Ni–Zn quaternary system","authors":"Sinn-wen Chen , Te-Wei Lin , Hsin-Chieh Huang , Cheng-Hsi Ho , Chuan Zhang , Jun Zhu","doi":"10.1016/j.calphad.2025.102854","DOIUrl":"10.1016/j.calphad.2025.102854","url":null,"abstract":"<div><div>The Sn–In–Ni–Zn system is an important material system for electronic soldering. Various alloys, such as Sn–In, Sn–Ni, Sn–Zn, and Sn–In–Zn, are frequently used in electronic products. Unexpectedly, it was found that even for these important systems, there are only limited experimental measurements of the liquidus and invariant reaction temperatures. Additionally, there are significant differences between the experimental results and those calculated using the CALPHAD method with various available databases. To tackle these issues, Sn-rich alloys including Sn–Zn, Sn–In, Sn–Ni, Sn–In–Zn, Sn–Ni–Zn, Sn–In–Ni, and Sn–In–Ni–Zn were prepared. Their liquidus temperatures were determined experimentally through thermal analysis combined with holding-quenching experiments, while invariant reaction temperatures were measured using thermal analysis with an internal marker. The uncertainties in the measurements are 3 °C for the liquidus temperatures and 1 °C for the invariant reactions. Although high-quality thermal analysis can determine phase transformation temperatures with an accuracy of up to 1 °C, reliable determination of liquidus temperatures becomes quite challenging when the heat effect is not significant. This may explain why the literature data are inconsistent. These experimental results were subsequently used to refine CALPHAD-type modeling, and phase diagram calculations with better agreement were achieved.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102854"},"PeriodicalIF":1.9,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144518206","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 study and thermodynamic assessment of the MgSO4-CaSO4 system MgSO4-CaSO4体系的实验研究及热力学评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-06-30 DOI: 10.1016/j.calphad.2025.102855

Amedeo Morsa , Elena Yazhenskikh , Mirko Ziegner , Egbert Wessel , Rhys Dominic Jacob , Michael Müller , Dmitry Sergeev

{"title":"Experimental study and thermodynamic assessment of the MgSO4-CaSO4 system","authors":"Amedeo Morsa , Elena Yazhenskikh , Mirko Ziegner , Egbert Wessel , Rhys Dominic Jacob , Michael Müller , Dmitry Sergeev","doi":"10.1016/j.calphad.2025.102855","DOIUrl":"10.1016/j.calphad.2025.102855","url":null,"abstract":"<div><div>This work presents a comprehensive experimental investigation into the thermal properties of the binary system MgSO<sub>4</sub>-CaSO<sub>4</sub>, alongside thermodynamic modelling of its thermodynamic properties, with a focus on enhancing its application in thermal energy storage. The phase diagram and thermodynamic properties of the pure sulphates and intermediate compounds were determined using Differential Thermal Analysis (DTA) and Differential Scanning Calorimetry (DSC). The DSC results led to the refinement of the enthalpy values for phase transitions of MgSO<sub>4</sub>, with updated values of 14.6 kJ/mol and 43.4 kJ/mol for the solid-solid and solid-liquid transitions, respectively. High-Temperature X-ray Diffraction (HTXRD) was employed to study the intermediate compounds, leading to the identification of CaMg<sub>2</sub>(SO<sub>4</sub>)<sub>3</sub>. For the first time, the melting temperature and the enthalpy of fusion for this compound were experimentally determined, yielding a value of 145.5 kJ/mol at 1213 ± 5 °C. A novel phase with the composition CaMg(SO<sub>4</sub>)<sub>2</sub> was identified using DTA, HTXRD, and Scanning Electron Microscopy (SEM). This phase exhibits a melting temperature of 1309 ± 5 °C, as determined by DTA, and demonstrates thermal stability within a high-temperature range of 1020–1308 °C. These experimental data were used to update the thermodynamic database for the system MgSO<sub>4</sub>-CaSO<sub>4</sub> for more accurate thermochemical calculations and predictions.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102855"},"PeriodicalIF":1.9,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144517238","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

Modified polyhedron model for predicting standard enthalpy of formation and entropy of mixed oxides 预测混合氧化物标准生成焓和熵的改进多面体模型

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-06-26 DOI: 10.1016/j.calphad.2025.102848

Jesus A. Arias Hernandez, Elmira Moosavi-Khoonsari

{"title":"Modified polyhedron model for predicting standard enthalpy of formation and entropy of mixed oxides","authors":"Jesus A. Arias Hernandez, Elmira Moosavi-Khoonsari","doi":"10.1016/j.calphad.2025.102848","DOIUrl":"10.1016/j.calphad.2025.102848","url":null,"abstract":"<div><div>Thermodynamic modeling of oxidic systems is crucial in advancing various fields of science and technology. Polyhedron Model (PM) estimates the standard enthalpy of formation and entropy of mixed oxides via the linear summation of the thermodynamic properties of constituent polyhedra. Each polyhedron consists of a centered cation with neighboring oxygen anions; hence, the model accounts for the interaction between anions and cations. While second-order transitions have been considered in previous iterations of the model, the PM has certain shortcomings, including neglect of variations in polyhedron volume, polyhedron distortion, inter-polyhedron linkage, and second nearest-neighbor or higher-order interactions, which are not negligible. The present work introduces the Modified Polyhedron Model (MPM), which aims to incorporate these contributions through a neural network (NN) model to improve the accuracy of predictions for standard enthalpy of formation (<span><math><mrow><msubsup><mrow><mo>Δ</mo><mi>H</mi></mrow><mrow><mn>298</mn><mspace></mspace><mi>K</mi></mrow><mi>o</mi></msubsup></mrow></math></span>) and standard entropy (<span><math><mrow><msubsup><mi>S</mi><mrow><mn>298</mn><mspace></mspace><mi>K</mi></mrow><mi>o</mi></msubsup></mrow></math></span>). This is possible by using the residuals from the PM as inputs to the NN model, whose outputs are the calculated thermodynamic properties of compounds. The dataset consists of 155 compounds in the Li-Na-K-Ca-Mg-Mn-Fe-Al-Ti-Si-O system, classified by 20 polyhedra. The MPM considerably reduces the error in predicting enthalpy of formation and entropy, improving the alignment with experimental values across most analyzed compounds in comparison with the PM. These results suggest that the MPM can significantly improve the predictability of thermodynamic properties for mixed oxides.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102848"},"PeriodicalIF":1.9,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144489490","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