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

{"title":"Interdiffusion coefficients and atomic mobilities of Ti-rich Ti-Cr-Mo system","authors":"Jingjing Zhou ,&nbsp;Kun Yang ,&nbsp;Weimin Chen ,&nbsp;Qianxin Long","doi":"10.1016/j.calphad.2026.102918","DOIUrl":"10.1016/j.calphad.2026.102918","url":null,"abstract":"<div><div>In the present work, eleven diffusion couples in the bcc single-phase region of Ti-rich Ti-Cr-Mo system were fabricated and measured after annealing at 1273 K, 1373 K and 1473 K for 25 h, 18 h and 7 h, respectively. Subsequently, novel diffusion models were employed within the pragmatic numerical inverse method to determine the atomic mobility interaction parameters. And then, the interdiffusion coefficients obtained by using Matano-Kirkaldy method and the experimentally measured composition profiles were used by comparing with the present interdiffusion coefficients and the model-predicted composition profiles, respectively, which further verified the validation of the present results. This work demonstrates that the pragmatic numerical inverse method combined with novel diffusion models is very effective for developing diffusion databank of multicomponent alloys.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"92 ","pages":"Article 102918"},"PeriodicalIF":1.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973092","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}

{"title":"Estimating phase boundaries using sampling and machine learning of derivatives of thermochemistry properties","authors":"Haojie Li ,&nbsp;Guanglong Xu ,&nbsp;Fuwen Chen ,&nbsp;Zhuo Wang ,&nbsp;Jiheng Fang ,&nbsp;Yuwen Cui ,&nbsp;Aimin Zhang","doi":"10.1016/j.calphad.2026.102920","DOIUrl":"10.1016/j.calphad.2026.102920","url":null,"abstract":"<div><div>We present a new Machine Learning (ML) scheme to build equilibrium phase boundaries of precious alloy systems via combining efficient sampling of the derivatives of thermochemistry properties and active learning iterations. We have taken full advantage of the domain-specific knowledge on thermodynamics of phase diagram that the thermochemistry properties of the system, such as chemical potential of the system and activity of particular component, etc., continuously changes with chemical compositions in a single-phase equilibrium region, however, the derivatives of the above thermochemistry properties with respect to chemical composition undergo abrupt changes at phase boundaries composition. We have employed the continuity of the thermochemistry derivatives as data features, reformulated them into restructured labels as inputs, utilized Support Vector Classification (SVC) as the optimal algorithm, and finally shaped a tentative ML model to estimate the phase boundaries on phase diagrams. The ML model has been optimized through parameter tuning based on Bayesian posterior distribution and active learning iterations. The uncertainties have been evaluated via confidential scores against the test dataset. The accuracy and the efficiency of the proposed ML method have been validated by reconstructing the Temperature-Composition (T-<em>x</em>) isopleth phase diagram of Pd-Pt binary and the compositional isothermal sections of Au-Ag-Ge ternary systems. The outstanding performance of the predictions underscores the effectiveness of integrating thermodynamic knowledge with ML techniques. It opens up a new way to determine phase boundaries directly based on the measurements of thermochemistry properties.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"92 ","pages":"Article 102920"},"PeriodicalIF":1.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034274","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}

{"title":"Experimental investigation and thermodynamic assessment of the ternary Ti–Zr–Si system","authors":"Zhe Yuan ,&nbsp;Fali Liu ,&nbsp;Hongyu Zhang ,&nbsp;Yueyan Tian ,&nbsp;Kaige Wang ,&nbsp;Chenbo Li ,&nbsp;Libin Liu ,&nbsp;Ligang Zhang","doi":"10.1016/j.calphad.2025.102913","DOIUrl":"10.1016/j.calphad.2025.102913","url":null,"abstract":"<div><div>The Ti–Zr–Si ternary system was experimentally investigated in the Ti–Zr-rich corner at 1073 K and 1273 K using scanning electron microscopy (SEM), X-ray diffraction (XRD), and electron probe microanalysis (EPMA). The existence of the ternary compound TiZrSi was confirmed. Meanwhile, the solid solubilities of Ti and Zr in Ti₅Si₃, Ti₃Si, TiZrSi, Zr₂Si and Zr₃Si were also determined. A thermodynamic description of the Ti–Zr–Si system was established by combining the experimental data obtained in this work and from the literature, together with first-principles calculations of formation enthalpies reported previously. Four isothermal sections and one isopleth in the Ti–Zr-rich corner of the Ti–Zr–Si system were calculated, and 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":"92 ","pages":"Article 102913"},"PeriodicalIF":1.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880601","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}

{"title":"Corrigendum to “Reply to comment on the paper ‘Thermodynamic, diffusion and precipitation behaviors in Cu-Ni-Si-Co alloys: Modeling and experimental validation’” [Calphad 92 (2026) 102905]","authors":"Huixin Liu ,&nbsp;Yue Zhang ,&nbsp;Shiyi Wen ,&nbsp;Yuling Liu ,&nbsp;Changfa Du ,&nbsp;Yong Du","doi":"10.1016/j.calphad.2025.102916","DOIUrl":"10.1016/j.calphad.2025.102916","url":null,"abstract":"","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"92 ","pages":"Article 102916"},"PeriodicalIF":1.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147396075","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}

{"title":"Thermodynamic modeling of the Nd2O3-FeOx-CaO ternary system","authors":"Wenjie Wei ,&nbsp;Shu Li ,&nbsp;Boya Zhang ,&nbsp;Zhanmin Cao","doi":"10.1016/j.calphad.2026.102928","DOIUrl":"10.1016/j.calphad.2026.102928","url":null,"abstract":"<div><div>Efficient recovery of rare earth elements from high-temperature metallurgical processes requires a comprehensive understanding of phase equilibria in oxide-based slags. A thermodynamic assessment of the Nd₂O₃-FeO_x-CaO ternary system was constructed based on existing phase diagram data, and on the invariant reactions which analyzed by Differential Scanning Calorimetry (DSC) in this work. The Gibbs energy of the liquid phase in the Nd₂O₃-FeO_x-CaO ternary system was modeled using the Modified Quasichemical Model (MQM). The perovskite-type ternary compound Nd_1-xCa_xFeO_3-δ was modeled with the Compound Energy Formalism (CEF) model. The optimized phase diagram of the Nd₂O₃-FeO_x-CaO ternary system is in good agreement with the experimental data.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"92 ","pages":"Article 102928"},"PeriodicalIF":1.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147396070","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}

{"title":"3rd generation CALPHAD modelling of high-melting pure elements aided by ab initio calculations: case study on Mo","authors":"L. Fenocchio ,&nbsp;F. Larsson ,&nbsp;L.-F. Zhu ,&nbsp;Q. Chen ,&nbsp;Z. He ,&nbsp;G. Cacciamani ,&nbsp;M. Selleby","doi":"10.1016/j.calphad.2026.102927","DOIUrl":"10.1016/j.calphad.2026.102927","url":null,"abstract":"<div><div>A 3rd generation CALPHAD description for pure Mo is presented, with several approaches explored and the final optimized model parameters provided. The lattice stabilities of Mo are critically reviewed, and the inflection-detection method is recommended for their estimation. <em>Ab initio</em> data are employed to train a machine learning potential, which is then used to support the determination of the <em>instability temperature</em> and the modelling of the liquid phase. The thermodynamic properties of the various phases are successfully described, demonstrating an overall good agreement with the experimental data, even at low temperatures. The unique characteristics of Mo, including significant electronic and anharmonic contributions, are addressed during the modelling. The Equal Entropy Criterion (EEC) is adopted to avoid solid phase stabilization above the melting point. Each modelling choice is thoughtfully discussed and analysed, providing a comprehensive overview of the current best practice for 3rd generation CALPHAD modelling of pure high-melting elements like Mo.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"92 ","pages":"Article 102927"},"PeriodicalIF":1.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147396071","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}

{"title":"Phase equilibria and thermodynamic modeling of the Ge-Te-Bi ternary system","authors":"Jiaqiang Zhou ,&nbsp;Jiong Wang ,&nbsp;Biao Hu ,&nbsp;Dongyu Cui","doi":"10.1016/j.calphad.2026.102929","DOIUrl":"10.1016/j.calphad.2026.102929","url":null,"abstract":"<div><div>Given the critical role of thermodynamic properties in material design, particularly their relationship with composition, structure and material stability, this study was dedicated to establishing an accurate thermodynamic database for the Ge-Te-Bi system, a key family of phase-change memory materials. The phase equilibria of the Ge-Te-Bi system were investigated through a combination of key equilibrated alloys, thermodynamic modeling and first-principles calculations. Twenty-eight ternary alloys were synthesized and analyzed using X-ray diffraction (XRD), electron probe micro-analysis (EPMA), and scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM-EDS) to determine the isothermal sections at 673 and 573 K. The solubilities of Bi in the α-GeTe phase, and of Ge in the Bi₂Te₃, BiTe, Bi₄Te₃ and Bi₇Te₃ phases, were measured. The existence of the ternary phases τ₅-Ge₅Te₈Bi₂ and τ₆-Ge₄Te₇Bi₂ was confirmed in the Ge-Te-Bi system. Based on the experimental equilibria data from the literature and the present work, a thermodynamic description of the Ge-Te-Bi system was carried out by using the CALPHAD (CALculation of PHAse Diagrams) method. The associated solution model (Ge, GeTe, Te, Bi₂Te₃, Bi)₁ was employed to describe the liquid phase. A set of self-consistent thermodynamic parameters of the Ge-Te-Bi system was conclusively obtained. Most of the reliable experimental data were reproduced by the present thermodynamic modeling. This study is important for the development of phase-change memory materials with high thermal stability and excellent properties.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"92 ","pages":"Article 102929"},"PeriodicalIF":1.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147396073","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}

{"title":"Reply to comment on the paper “Thermodynamic, diffusion and precipitation behaviors in Cu-Ni-Si-Co alloys: Modeling and experimental validation”","authors":"Huixin Liu ,&nbsp;Yue Zhang ,&nbsp;Shiyi Wen ,&nbsp;Yuling Liu ,&nbsp;Changfa Du ,&nbsp;Yong Du","doi":"10.1016/j.calphad.2025.102905","DOIUrl":"10.1016/j.calphad.2025.102905","url":null,"abstract":"<div><div>The critique by Ling et al. (2025) regarding the interdiffusivities reported in our prior study (Liu et al., 2023) is addressed herein. Our original work contained two clerical errors wherein the labels for the diffusion couples at the two temperatures in Table 3 were swapped, and the hollow/solid symbols in Fig. 4 were reversed. We emphasize that these were labeling and formatting errors which do not affect the analysis and conclusions in our previous work. This work rectifies those oversights. Furthermore, while Ling et al. (2025) employed 11 interaction parameters to assess atomic mobilities in the fcc Co-Ni-Si phase, our model only utilizes 3 cross-binary parameters. Quantitative comparison the interdiffusivities demonstrates that our model achieves a mean squared error (MSE) of 0.0256, that is lower than 0.0706 reported by Ling et al., validating the effectiveness of our simplified parametric approach.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"92 ","pages":"Article 102905"},"PeriodicalIF":1.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145788121","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}

{"title":"An experimental investigation of the Lu-Fe, Lu-Co and Lu-Co-Fe phase diagrams","authors":"I. Fartushna,&nbsp;D. Kapush,&nbsp;O. Koval,&nbsp;M. Bulanova","doi":"10.1016/j.calphad.2026.102917","DOIUrl":"10.1016/j.calphad.2026.102917","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The binary system Lu-Fe has been completely revised, while the binary Lu-Co and ternary Lu-Co-Fe systems have been studied for the first time by differential thermal analysis, X-ray diffraction, scanning electron microscopy and electron probe microanalysis techniques. The existence of four intermediate phases in the Lu-Fe system has been confirmed: Lu&lt;sub&gt;2&lt;/sub&gt;Fe&lt;sub&gt;17&lt;/sub&gt;, Lu&lt;sub&gt;6&lt;/sub&gt;Fe&lt;sub&gt;23&lt;/sub&gt;, LuFe&lt;sub&gt;3&lt;/sub&gt; and LuFe&lt;sub&gt;2&lt;/sub&gt;. All these phases are line compounds. Lu&lt;sub&gt;2&lt;/sub&gt;Fe&lt;sub&gt;17&lt;/sub&gt; and LuFe&lt;sub&gt;2&lt;/sub&gt; melt congruently at 1370 and 1470 °C, respectively, while Lu&lt;sub&gt;6&lt;/sub&gt;Fe&lt;sub&gt;23&lt;/sub&gt; and LuFe&lt;sub&gt;3&lt;/sub&gt; form by peritectic reactions at 1410 and 1440 °C, respectively. There are also three eutectic reactions in the Lu-Fe system. Six intermetallic phases are observed in the Lu-Co system: Lu&lt;sub&gt;3&lt;/sub&gt;Co, Lu&lt;sub&gt;12&lt;/sub&gt;Co&lt;sub&gt;7&lt;/sub&gt;, Lu&lt;sub&gt;4&lt;/sub&gt;Co&lt;sub&gt;3&lt;/sub&gt;, LuCo&lt;sub&gt;2&lt;/sub&gt;, LuCo&lt;sub&gt;3&lt;/sub&gt;, and Lu&lt;sub&gt;2&lt;/sub&gt;Co&lt;sub&gt;17&lt;/sub&gt;. All these phases are line compounds. Lu&lt;sub&gt;12&lt;/sub&gt;Co&lt;sub&gt;7&lt;/sub&gt; was found by us for the first time. Its crystal structure was determined as the monoclinic Ho&lt;sub&gt;12&lt;/sub&gt;Co&lt;sub&gt;7&lt;/sub&gt;-type structure (&lt;em&gt;mP&lt;/em&gt;38-&lt;em&gt;P&lt;/em&gt;2&lt;sub&gt;1&lt;/sub&gt;/&lt;em&gt;c&lt;/em&gt;) with the lattice parameters &lt;em&gt;a = 8.2038(2), b = 11.0970(3), c = 10.8692(2) Å, β = 124.071(2).&lt;/em&gt; It is thus isotypic to the other R&lt;sub&gt;12&lt;/sub&gt;Co&lt;sub&gt;7&lt;/sub&gt; binaries (R = Tb-Tm). The previously reported phase Lu&lt;sub&gt;2&lt;/sub&gt;Co&lt;sub&gt;7&lt;/sub&gt; was not detected. The compounds Lu&lt;sub&gt;12&lt;/sub&gt;Co&lt;sub&gt;7&lt;/sub&gt;, LuCo&lt;sub&gt;2&lt;/sub&gt;, LuCo&lt;sub&gt;3&lt;/sub&gt; and Lu&lt;sub&gt;2&lt;/sub&gt;Co&lt;sub&gt;17&lt;/sub&gt; melt congruently at 897, 1430, 1435, and 1355 °C, respectively. Lu&lt;sub&gt;3&lt;/sub&gt;Co is formed by peritectic reaction at 975 °C; Lu&lt;sub&gt;4&lt;/sub&gt;Co&lt;sub&gt;3&lt;/sub&gt; is formed in solid state at 690 °C by peritectoid reaction LuCo&lt;sub&gt;2&lt;/sub&gt; + Lu&lt;sub&gt;12&lt;/sub&gt;Co&lt;sub&gt;7&lt;/sub&gt; ⇄ Lu&lt;sub&gt;4&lt;/sub&gt;Co&lt;sub&gt;3&lt;/sub&gt;. In addition, five eutectic reactions have been well determined in the Lu-Co system. The complete liquidus and solidus projections, as well as the melting diagram of the Lu-Co-Fe system were constructed. Three continuous solid solutions Lu&lt;sub&gt;2&lt;/sub&gt;(Co,Fe)&lt;sub&gt;17&lt;/sub&gt;, Lu(Co,Fe)&lt;sub&gt;3&lt;/sub&gt; and Lu(Co,Fe)&lt;sub&gt;2&lt;/sub&gt; were found to exist at the solidus temperatures. The solubility of Co in Lu&lt;sub&gt;6&lt;/sub&gt;Fe&lt;sub&gt;23&lt;/sub&gt; is 47.3 at.%, while the solubility of Fe in Lu&lt;sub&gt;12&lt;/sub&gt;Co&lt;sub&gt;7&lt;/sub&gt; and Lu&lt;sub&gt;3&lt;/sub&gt;Co is just 3.4 and 5.7 at.%, respectively. The solubility of Lu in the (αCo,γFe) phase is negligible. No ternary compounds were detected. Nine primary crystallization regions exist on the liquidus surface. These are: (δFe), (αCo,γFe), (Lu), Lu&lt;sub&gt;2&lt;/sub&gt;(Co,Fe)&lt;sub&gt;17&lt;/sub&gt;, Lu(Co,Fe)&lt;sub&gt;3&lt;/sub&gt;, Lu(Co,Fe)&lt;sub&gt;2&lt;/sub&gt;, Lu&lt;sub&gt;6&lt;/sub&gt;Fe&lt;sub&gt;23&lt;/sub&gt;, Lu&lt;sub&gt;12&lt;/sub&gt;Co&lt;sub&gt;7&lt;/sub&gt; and Lu&lt;sub&gt;3&lt;/sub&gt;Co. The solidus projection shows three three-phase regions, (Lu) + Lu(Co,Fe)&lt;sub&gt;2&lt;/sub&gt; + Lu&lt;sub&gt;3&lt;/sub&gt;Co, Lu&lt;sub&gt;3&lt;/sub&gt;Co + Lu(Co,Fe)&lt;sub&gt;2&lt;/sub&gt; + Lu&lt;sub&gt;12&lt;/su","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"92 ","pages":"Article 102917"},"PeriodicalIF":1.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921452","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}

{"title":"Thermodynamic properties of spinel-structured Fe2VO4 and their implications for application processes","authors":"Miao Liu ,&nbsp;Rucheng Wang ,&nbsp;Hang Su ,&nbsp;Xinyue Li ,&nbsp;Liwen Hu ,&nbsp;Xuewei Lv ,&nbsp;Yuntao Xin","doi":"10.1016/j.calphad.2025.102912","DOIUrl":"10.1016/j.calphad.2025.102912","url":null,"abstract":"<div><div>High-purity Fe₂VO₄ samples were synthesized using a hydrothermal method, and their thermodynamic properties were systematically investigated through a combination of experimental measurements and theoretical calculations. The heat capacity of Fe₂VO₄ was determined by low-temperature calorimetry and drop calorimetry. Additionally, density functional theory (DFT) calculations highlighted a significant contribution of magnetic entropy to the overall heat capacity, leading to values that exceed the classical Dulong-Petit limit. Thermodynamic analyses clarified the preferential formation of Ca₂V₂O₇ and Ca₃V₂O₈ during vanadium oxidation roasting, and indicated that increasing oxygen pressure and alkali activity facilitates the dissolution of Fe₂VO₄. These results provide essential thermodynamic data that can guide the synthesis and metallurgical processing of Fe₂VO₄ for practical applications.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"92 ","pages":"Article 102912"},"PeriodicalIF":1.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880746","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}