Calphad-computer Coupling of Phase Diagrams and Thermochemistry最新文献_第5页

The Al2O3-SiO2-“V2O3” phase diagram at 1873 K 1873 K 时的 Al2O3-SiO2-"V2O3" 相图

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-11-19 DOI: 10.1016/j.calphad.2024.102771

A. Vickerfält , J. Huss , J. Martinsson , D. Sichen

{"title":"The Al2O3-SiO2-“V2O3” phase diagram at 1873 K","authors":"A. Vickerfält , J. Huss , J. Martinsson , D. Sichen","doi":"10.1016/j.calphad.2024.102771","DOIUrl":"10.1016/j.calphad.2024.102771","url":null,"abstract":"<div><div>The pseudo-ternary Al2O3-SiO2-“V2O3” phase diagram was studied at 1873 K and oxygen partial pressures of 3.4 × 10−11, 3.3 × 10−10 and 3.4 × 10−9 atm. The samples were kept in a CO-CO2 mixture to control the oxygen potential and quenched in oil after equilibration. The phase compositions of the quenched samples were analyzed using wavelength-dispersive spectroscopy. The analyses were used to construct the phase diagrams. A change in oxygen potential did not profoundly affect the Al2O3-corundum + V2O3-corundum + mullite and V2O3-corundum + liquid + cristobalite equilibria, in contrast to the V2O3-corundum + mullite + liquid equilibrium where an effect was evident. For the latter equilibrium, decreased oxygen potential resulted in higher contents of Al2O3 and slightly higher contents of V2O3 in the liquid phase, as well as slightly higher contents of Al2O3 in V2O3-corundum and mullite.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102771"},"PeriodicalIF":1.9,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705585","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Interdiffusivity matrices and atomic mobilities in fcc Ni–Fe–Mo alloys: Experiment and modeling fcc 镍-铁-钼合金中的相互扩散系数矩阵和原子迁移率：实验与建模

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-11-19 DOI: 10.1016/j.calphad.2024.102773

Taibai Fu , Yuling Liu , Huixin Liu , Changfa Du , Shiyi Wen , Yong Du

{"title":"Interdiffusivity matrices and atomic mobilities in fcc Ni–Fe–Mo alloys: Experiment and modeling","authors":"Taibai Fu , Yuling Liu , Huixin Liu , Changfa Du , Shiyi Wen , Yong Du","doi":"10.1016/j.calphad.2024.102773","DOIUrl":"10.1016/j.calphad.2024.102773","url":null,"abstract":"<div><div>Accurate diffusivities in fcc Ni–Fe–Mo alloys are of significant importance in designing high-quality magnetic alloys. In this work, totally twelve fcc single-phase diffusion couples are assembled to determine the diffusivities of fcc Ni–Fe–Mo alloys at 1373, 1423 and 1437 K. The diffusivity matrices at the intersection compositions of diffusion paths are determined by the Matano-Kirkaldy method. In addition, the diffusivity matrices along the whole composition profiles of individual diffusion couple and the atomic mobilities of fcc Ni–Fe–Mo alloys are evaluated by the numerical inverse approach incorporated in CALTPP program. The reliability of the obtained atomic mobilities is verified by comparing the predicted diffusion behaviors with the experimental ones. Furthermore, applying the presently obtained atomic mobilities in combination with thermodynamic descriptions, the three-dimensional maps of interdiffusivites, activation energy and frequency-factor planes of fcc Ni–Fe–Mo alloys are constructed to display the composition- and temperature-dependent diffusion properties. The presently obtained diffusivities and atomic mobilities of the Ni–Fe–Mo fcc phase are expected to contribute to high-efficiency Ni–Fe–Mo magnetic alloy design.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102773"},"PeriodicalIF":1.9,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705582","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 Al-Cr-Pd ternary system 铝-铬-钯三元体系的实验研究和热力学计算

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-11-18 DOI: 10.1016/j.calphad.2024.102766

Siqi Wang , Wei Yu , Ying Ran , Jingxian Hu , Xinming Wang , Zhi Li , Fucheng Yin , Ya Liu

{"title":"Experimental investigation and thermodynamic calculation of the Al-Cr-Pd ternary system","authors":"Siqi Wang , Wei Yu , Ying Ran , Jingxian Hu , Xinming Wang , Zhi Li , Fucheng Yin , Ya Liu","doi":"10.1016/j.calphad.2024.102766","DOIUrl":"10.1016/j.calphad.2024.102766","url":null,"abstract":"<div><div>The phase relations of the Al-Cr-Pd ternary system above 1100 °C and the thermodynamic description were lacking to guide the compositional design of the Cr and Pd co-modified aluminide coating. Herein, the isothermal section of the Al-Cr-Pd ternary system at 1150 °C was experimentally determined through scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy and X-ray diffraction. In addition, a thermodynamic description of the ternary system was established by the application of CALPHAD (CALculation of PHAse Diagrams) technique based on the experimental results of the isothermal section at 930, 970, 990, 1020 and 1150 °C. The solidification paths of typical alloys determined in the previous literature were also fitted. A set of self–consistent thermodynamic parameters for the Al-Cr-Pd ternary system was obtained with a reasonable agreement between the experimental and calculated results. The results provide a basis for the compositional design of aluminide coatings and enrich the Al-based database.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102766"},"PeriodicalIF":1.9,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705581","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 temperature phase relations and structure determination of solid solutions in the ternary Nd-Dy-Cu system 三元钕-镝-铜体系固溶体的高温相关系和结构测定

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-11-16 DOI: 10.1016/j.calphad.2024.102770

Srečo D. Škapin , Amalija Golobič , Edith De Leon , Catalina O. Tudor , Matjaž Spreitzer , Danilo Suvorov , Miha Zakotnik

引用次数: 0

Phase equilibria relationship in the FetO-TiO2-CaO-SiO2 system with CaO/SiO2 weight ratio of 1.2 at 1673K 1673K 下 CaO/SiO2 重量比为 1.2 的 FetO-TiO2-CaO-SiO2 体系中的相平衡关系

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-11-14 DOI: 10.1016/j.calphad.2024.102768

Youyu Li, Baijun Yan

{"title":"Phase equilibria relationship in the FetO-TiO2-CaO-SiO2 system with CaO/SiO2 weight ratio of 1.2 at 1673K","authors":"Youyu Li, Baijun Yan","doi":"10.1016/j.calphad.2024.102768","DOIUrl":"10.1016/j.calphad.2024.102768","url":null,"abstract":"<div><div>Phase equilibria relationship in the FetO-TiO2-CaO-SiO2 system with CaO/SiO2 weight ratio of 1.2 under argon atmosphere were identified experimentally at 1673K by employing high-temperature equilibration method followed by electron probe X-ray microanalysis (EPMA) and X-Ray Diffraction (XRD) measurements. It was found that there exist 7 crystal phases and 1 liquid phase in the system, and 19 different kinds of phase equilibria relationship exist among these 8 phases. The 7 crystal phases are as follows: kilchoanite (Ca3Si2O7), ulvöspinel (Fe3-xTixO4), pseudobrookite (FeO·2TiO2), ilmenite (FeTiO3), perovskite (CaTiO3), rutile (TiO2) and wüstite (FetO). By using L as the symbol for liquid phase, K for kilchoanite, U for ulvöspinel, B for pseudobrookite, I for ilmenite, P for perovskite, R for rutile and W for wüstite, the 19 phase equilibria relationships formed by these phases can be summarized as follows: 1) single L, 2) L + U, 3) L + R, 4) L + W, 5) L + K, 6) L + I, 7) L + B, 8) L + P, 9) L + R + P, 10) L + I + P, 11) L + B + I, 12) L + R + B, 13) L + U + W, 14) L + U + I, 15) L + U + P, 16) L + P + B, 17) L + U + I + P, 18) L + R + B + P, and 19) L + B + I + P. Finally, based on the above-determined phase equilibria relationship, a section phase diagram of the system at 1673K was constructed. From the constructed phase diagram, the evolution of phases caused by composition change can be seen graphically.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102768"},"PeriodicalIF":1.9,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142651977","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 relationship in Gd2O3-Nd2O3-ZrO2 system at 1673 K and 1873 K 1673 K 和 1873 K 下 Gd2O3-Nd2O3-ZrO2 系统的相关系

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-11-13 DOI: 10.1016/j.calphad.2024.102767

Kai Xu, Taowen Zheng, Xuezhen Che, Liumei Su, Dandan Huang

引用次数: 0

Liquidus projection and miscibility gap of the Ag-Cu-Te ternary system 银-铜-碲三元体系的液相投影和混溶间隙

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-11-08 DOI: 10.1016/j.calphad.2024.102765

Sinn-wen Chen , Pin-shuo Huang , Yung-Chun Tsai , Yohanes Hutabalian

{"title":"Liquidus projection and miscibility gap of the Ag-Cu-Te ternary system","authors":"Sinn-wen Chen , Pin-shuo Huang , Yung-Chun Tsai , Yohanes Hutabalian","doi":"10.1016/j.calphad.2024.102765","DOIUrl":"10.1016/j.calphad.2024.102765","url":null,"abstract":"<div><div>Ag-Cu-Te is a significant material system, and experimental measurements have been conducted to determine its liquidus projection. Aside from the terminal solid solution phases and binary compounds, there exists a ternary compound known as AgCuTe. The ten primary solidification phases include (Ag), Ag2Te, Ag1.9Te, Ag5Te3, (Te), CuTe, Cu3Te2, Cu2Te, (Cu), and AgCuTe. A liquid miscibility gap with a very wide compositional range is observed. When the alloys are at temperatures higher than those of the binodal curves, they are entirely molten. Interesting spherical-shaped microstructures are observed when the alloys solidify passing through the liquid miscibility gap. Furthermore, it has been determined that there are nine invariant reactions, consisting of three Class I reactions (L ↔ α + β + γ) three Class II reactions (L + α ↔ β + γ), and three Class III reactions (L + α + β ↔ γ). The highest and lowest invariant reaction temperatures are determined to be 849.0 °C and 308.0 °C, respectively.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102765"},"PeriodicalIF":1.9,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142651975","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

Catastrophe theory and thermodynamic instability to predict congruent melting temperature of crystals 用灾难理论和热力学不稳定性预测晶体的同熔温度

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-11-04 DOI: 10.1016/j.calphad.2024.102761

Marcello Merli , Costanza Bonadiman , Alessandro Pavese

{"title":"Catastrophe theory and thermodynamic instability to predict congruent melting temperature of crystals","authors":"Marcello Merli , Costanza Bonadiman , Alessandro Pavese","doi":"10.1016/j.calphad.2024.102761","DOIUrl":"10.1016/j.calphad.2024.102761","url":null,"abstract":"<div><div>Melting temperature (Tm) is a crucial physical property of solids and plays an important role in the characterization of materials. Therefore, the capacity to predict Tm is a relevant issue for solid state sciences. This investigation aims i) to provide a theoretical basis for the link between catastrophe theory and thermodynamic instability; ii) to estimate Tm through the notion of “degenerate critical temperature” (Td), related to (Pd,Vd,Td), where KT → 0 and the Gibbs function shows a non-Morse behaviour; iii) to compare predictions of (Pm,Tm) with observations for three crystalline pure substances that undergo congruent melting and exhibit different bonding and stability ranges: NaCl (halite), SiO2,st (stishovite), and MgSiO3 (perovskite). The P-T locus of KT = 0 associated with melting is identified using the maximum values of Td and ΔH/ΔV at a given pressure. We observed an average absolute discrepancy ranging between 0.2 % (halite) and 5.8 % (stishovite), and an agreement between theoretical and experimental T(P)melting-points from better than 1 to approximately 14 %.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102761"},"PeriodicalIF":1.9,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142577460","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 model for precipitation kinetics considering diffusion within the precipitates 考虑到沉淀物内部扩散的沉淀动力学新模型

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-11-01 DOI: 10.1016/j.calphad.2024.102764

Ze Sheng , Manon Bonvalet Rolland , Peter Hedström

{"title":"A new model for precipitation kinetics considering diffusion within the precipitates","authors":"Ze Sheng , Manon Bonvalet Rolland , Peter Hedström","doi":"10.1016/j.calphad.2024.102764","DOIUrl":"10.1016/j.calphad.2024.102764","url":null,"abstract":"<div><div>Quantitative modelling of precipitation kinetics can play an important role in a computational materials design framework. For many material systems, e.g., the Fe-Cu system, the precipitates (rich in Cu at equilibrium) nucleate at a composition far away from the equilibrium. This in turn affects the precipitation kinetics, and the capability to model the compositional evolution of the Cu precipitates is therefore important. In the present work we propose a new approach implemented in a Langer-Schwartz-Kampmann-Wagner precipitation modelling framework where the concentration profile inside the precipitates is defined with an explicit function and the diffusive fluxes in both precipitates and matrix are solved concurrently to compute the growth rate of the precipitates. The new model is evaluated with respect to results from atom probe tomography for Cu precipitation in a 15–5 PH stainless steel. A parameter study of the effect of diffusion coefficients and interfacial energies is conducted, and it is concluded that the new model is capable of describing the experimentally determined evolution of the Cu precipitate volume fraction, mean radius, number density and composition.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102764"},"PeriodicalIF":1.9,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142571725","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Critical assessment of the Si-P system: P solubility in the Si-rich region and refining by phosphorus distillation 硅-磷系统的关键评估：富硅区的磷溶解度和磷蒸馏提炼

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-10-28 DOI: 10.1016/j.calphad.2024.102758

Simon Favre, Ioana Nuta, Guy Chichignoud, Evelyne Fischer, Christian Chatillon

{"title":"Critical assessment of the Si-P system: P solubility in the Si-rich region and refining by phosphorus distillation","authors":"Simon Favre, Ioana Nuta, Guy Chichignoud, Evelyne Fischer, Christian Chatillon","doi":"10.1016/j.calphad.2024.102758","DOIUrl":"10.1016/j.calphad.2024.102758","url":null,"abstract":"<div><div>The P-Si system has been studied due to its poisonous importance in silicon electronic devices for photovoltaic applications. Thermodynamic and phase diagram data of the Si-P system available in literature are critically evaluated for further optimization of thermodynamic properties in order to improve the thermodynamic description of this system, especially in the Si-rich region. After revising the solubility data of P in solid Si in the Si-rich region its upper limit is now evaluated at 1w% P (mole fraction XP ≈ 0.0095). With this controversial solubility limit resolved, current modelling of the liquid and solid phases is described more accurately. Distillation capacity of phosphorus by vaporization is then assessed for liquid and solid silicon on the basis of the determination of the infinite dilution activity coefficient of phosphorus in silicon - the Henry's coefficient - as well as numerous gaseous species existing in the Si-P binary system. The lack of original calorimetric data is highlighted in view to a further more reliable description of the complete Si-P system.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102758"},"PeriodicalIF":1.9,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142535656","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