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

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

Study on the γ + γ′ microstructure characterization of the Co–V–Zr system based on CALPHAD method 基于 CALPHAD 方法的 Co-V-Zr 体系 γ + γ′ 显微结构表征研究

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.2024.102762

Jiaxing Sun, Cuiping Guo, Changrong Li, Zhenmin Du

{"title":"Study on the γ + γ′ microstructure characterization of the Co–V–Zr system based on CALPHAD method","authors":"Jiaxing Sun, Cuiping Guo, Changrong Li, Zhenmin Du","doi":"10.1016/j.calphad.2024.102762","DOIUrl":"10.1016/j.calphad.2024.102762","url":null,"abstract":"<div><div>The γ + γ′ microstructure in novel Co-based superalloys is often obtained by means of alloying method. Therefore, this study focuses on exploring the evolution of the γ + γ′ microstructure through the addition of Zr using CALculation of PHAse Diagram (CALPHAD) method. The heat capacity of τ was experimentally determined by the sapphire method, and the enthalpy of formation of τ at 0 K was calculated using Density Functional Theory (DFT). The thermodynamic parameters were derived based on experimental results from phase equilibrium data and first-principles calculations using CALPHAD method. According to the thermodynamic analyses, the alloy Co80.0V18.5Zr1.5 (at. %) was homogenized at 1473 K for 10 h and aged at 1173 K for different time, the ordered L12-γ′ precipitates coarsened and dissolved after 2 h, and transformed into needle-like D019-Co3V after 67 h of aging, which indicated that the γ′ phase was not in a thermodynamically stable state in the Co–V–Zr system. If the stable γ′ phase is obtained, additional alloying elements is necessary to be added.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102762"},"PeriodicalIF":1.9,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142535655","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

Assessment of thermal conductivity for FCC Al-X (X=Zn, Mg) and Al-Zn-Mg alloys: Experiments and modeling 评估催化裂化 Al-X（X=锌、镁）和 Al-Zn-Mg 合金的导热性：实验和建模

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.2024.102763

Bingjie Du, Jing Tan, Qiumei Wu, Shiyi Wen, Yuling Liu, Yong Du

{"title":"Assessment of thermal conductivity for FCC Al-X (X=Zn, Mg) and Al-Zn-Mg alloys: Experiments and modeling","authors":"Bingjie Du, Jing Tan, Qiumei Wu, Shiyi Wen, Yuling Liu, Yong Du","doi":"10.1016/j.calphad.2024.102763","DOIUrl":"10.1016/j.calphad.2024.102763","url":null,"abstract":"<div><div>Thermal conductivity is one of the critical thermophysical properties for Al alloys. However, in comparison with mechanical properties, fewer studies focused on investigating thermal conductivity for Al alloys such as Al-Zn-Mg and its sub-systems. This study aims to combine experiments and modeling to assess thermal conductivity of FCC Al-Zn, Al-Mg and Al-Zn-Mg alloys. FCC Al-Zn, Al-Mg and Al-Zn-Mg alloys were first designed by CALPHAD (Calculation of PHAse Diagram) method. The alloy samples were prepared using the vacuum induction melting furnace, and their compositions and structures were validated via ICP (Inductively Coupled Plasma), XRD (X-ray diffraction) and SEM (Scanning Electron Microscope). Subsequently, LFA (Laser Flash Analysis) was applied to measure thermal conductivity of the presently prepared samples at 298, 348, 398, 448 and 498 K. Moreover, a novel model incorporated in CALTPP (CALculation of ThermoPhysical Properties) software was implemented for evaluating thermal conductivity of FCC Al-Zn, Al-Mg and Al-Zn-Mg alloys from 298 K to 498 K. All the deviations between the model-evaluated thermal conductivity and measured ones are within ±10 %, indicating that the present calculations are reliable. Furthermore, this work used this developed model to predict composition-dependent and temperature-dependent thermal conductivity for FCC Al-Zn, Al-Mg and Al-Zn-Mg alloys. The present work provides an effective way to investigate thermal conductivity for single-phase solid solutions combining experiments and modeling.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102763"},"PeriodicalIF":1.9,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142535657","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

Re-investigation the phase equilibria and thermodynamic assessment of the Nd-Sn binary system 钕硒二元体系相平衡和热力学评估的再研究

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-10-24 DOI: 10.1016/j.calphad.2024.102757

Cuiyun He , Yukun Huang , Shengyu Liu , Jianmin Zen , Ruyi Jiang

{"title":"Re-investigation the phase equilibria and thermodynamic assessment of the Nd-Sn binary system","authors":"Cuiyun He , Yukun Huang , Shengyu Liu , Jianmin Zen , Ruyi Jiang","doi":"10.1016/j.calphad.2024.102757","DOIUrl":"10.1016/j.calphad.2024.102757","url":null,"abstract":"<div><div>The Nd-Sn phase diagram has been investigated within the range of 20–80 at.% Sn using X-ray diffraction (XRD), scanning electron microscope equipped with energy dispersive spectrometer (SEM-EDS), and differential scanning calorimetric (DSC). In addition to the nine known compounds, Nd5Sn3, Nd5Sn4, Nd11Sn10, NdSn, Nd3Sn5, NdSn2, Nd3Sn7, Nd2Sn5 and NdSn3, two reported compounds, Nd3Sn and Nd2Sn3, as well as two new compounds Nd2Sn and Nd4Sn5, have been detected. The formation of Nd2Sn, Nd4Sn5 and Nd2Sn3 has been determined as follows: Nd2Sn forms by peritectoid reaction Nd3Sn + Nd5Sn3 → Nd2Sn at 1134 °C; Nd4Sn5 and Nd2Sn3 form by peritectic reaction at 1168 °C and 1146 °C, respectively. Nd3Sn and Nd3Sn5 are only stable at high temperatures, Nd3Sn forms by a peritectic reaction at 1163 °C and decomposes at 1114 °C, and Nd3Sn5 is formed via a peritectic reaction at 1153 °C and decomposes at 1136 °C. Additionally, five invariant reaction temperature have been updated. The Nd-Sn system was modeled using the Calphad approach, incorporating new experimental data along with all other available experimental information. A comprehensive thermodynamic description of the Nd-Sn system has been obtained, and extensive comparisons between calculated and experimental data indicating that almost all adopted experimental and theoretical data are satisfactorily matched.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102757"},"PeriodicalIF":1.9,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142535654","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