Calphad-computer Coupling of Phase Diagrams and Thermochemistry最新文献_第10页

Thermodynamic description of the La–Co–Fe and Ce–Co–Fe ternary systems La-Co-Fe 和 Ce-Co-Fe 三元体系的热力学描述

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2023-12-16 DOI: 10.1016/j.calphad.2023.102653

X.Y. Liu , P.P. Liu , C. Tan , S.Y. Yang , Y.C. Bai , J. Wang , G.H. Rao , H.Y. Zhou

{"title":"Thermodynamic description of the La–Co–Fe and Ce–Co–Fe ternary systems","authors":"X.Y. Liu , P.P. Liu , C. Tan , S.Y. Yang , Y.C. Bai , J. Wang , G.H. Rao , H.Y. Zhou","doi":"10.1016/j.calphad.2023.102653","DOIUrl":"10.1016/j.calphad.2023.102653","url":null,"abstract":"<div>Based on the available experimental data reported in the literature, the La–Co and Ce–Co binary systems were re-assessed thermodynamically using the CALPHAD method in this work. The calculated phase diagrams and thermodynamic properties of the La–Co and Ce–Co binary systems are well consistent with the experimental results. Furthermore, the La–Co–Fe and Ce–Co–Fe ternary systems were calculated by combining the re-assessed La–Co and Ce–Co binary systems in this work with the previous assessments of the La–Fe, Ce–Fe and Co–Fe binary systems. The calculated liquidus projections, isothermal sections and vertical sections in the La–Co–Fe and Ce–Co–Fe ternary systems are in good agreement with the experimental results. The reasonable thermodynamic parameters of the La–Co–Fe and Ce–Co–Fe ternary systems were obtained in this work, which would be fundamental to developing a thermodynamic database of the multi-component RE-TM-Fe alloy systems, and then to designing novel RE2Fe17-xTMx magnets with light rare-earth metals La and Ce.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"84 ","pages":"Article 102653"},"PeriodicalIF":2.4,"publicationDate":"2023-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138693376","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 isothermal section at 1373K in the Fe–Mo–V system and atomic mobility of the V-rich bcc phase Fe-Mo-V体系1373K等温截面及富v bcc相原子迁移率研究

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2023-12-03 DOI: 10.1016/j.calphad.2023.102646

Daomin Ye , Xiaoqun Li , Cuiping Guo , Changrong Li , Zhenmin Du

{"title":"Study on the isothermal section at 1373K in the Fe–Mo–V system and atomic mobility of the V-rich bcc phase","authors":"Daomin Ye , Xiaoqun Li , Cuiping Guo , Changrong Li , Zhenmin Du","doi":"10.1016/j.calphad.2023.102646","DOIUrl":"https://doi.org/10.1016/j.calphad.2023.102646","url":null,"abstract":"<div>To determine the homogeneity range of the bcc phase in the Fe–Mo–V system, the isothermal section of the Fe–Mo–V system at 1373 K was constructed by analyzing phase constituents of annealing samples using X-ray diffraction (XRD) and scanning electron microscopy (SEM) techniques. Two groups of diffusion couples A and B with the terminal alloys located in the V-rich bcc phase region were prepared and annealed at 1473 K for 96 h and 1373 K for 288 h, respectively. Based on the obtained concentration profiles, the ternary diffusion behaviors of the V-rich bcc phase in the Fe–Mo–V alloys were investigated by the electron probe microanalysis (EPMA) technique combined with the Whittle and Green method. Depending on DICTRA software, the atomic mobility parameters for the bcc phase of the Fe–Mo–V system were optimized. The experimental concentration profiles and diffusion paths in the Fe–Mo–V alloys can be well reproduced using the atomic mobility and thermodynamic parameters.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"84 ","pages":"Article 102646"},"PeriodicalIF":2.4,"publicationDate":"2023-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138474339","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 fully kinetic phase diagram-coupled multicomponent columnar-to-equiaxed grain transition model with an application to additive manufacturing 全动力学相图耦合多组分柱向等轴晶粒转变模型及其在增材制造中的应用

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2023-12-03 DOI: 10.1016/j.calphad.2023.102642

Qiang Du, Mohammed M'Hamdi, Magnus Reiersen, Even Wilberg Hovig, Kai Zhang

{"title":"A fully kinetic phase diagram-coupled multicomponent columnar-to-equiaxed grain transition model with an application to additive manufacturing","authors":"Qiang Du, Mohammed M'Hamdi, Magnus Reiersen, Even Wilberg Hovig, Kai Zhang","doi":"10.1016/j.calphad.2023.102642","DOIUrl":"https://doi.org/10.1016/j.calphad.2023.102642","url":null,"abstract":"<div>The columnar-to-equiaxed transition (CET) is known to impact crack formation during the additive manufacturing of metallic alloys. While previous experiments have shown that CET is tunable via its alloying elements, a rigorous multicomponent model to demonstrate the impact of multi-alloying components on CET is still lacking. In this study, we developed a multicomponent model by fully coupling the phase diagram of the kinetic interface condition. Building upon the binary model reported by Gaumann et al. our model replaces the restrictive approach of calculating the non-equilibrium partition coefficient and liquidus slopes with kinetic phase diagram calculation. The extended multicomponent model was validated by comparing it with the Al–Cu results reported by Gaumann et al. CET transition curves were computed for two Al–Cu–Mg–Si–Zn alloys manufactured using laser powder bed fusion. The results are in qualitative agreement with our own and previously reported experimental results. These findings suggest that the proposed multicomponent CET model is a valuable tool for designing AM alloys and optimising processing parameters.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"84 ","pages":"Article 102642"},"PeriodicalIF":2.4,"publicationDate":"2023-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0364591623001141/pdfft?md5=b207c54fb41a847b1bf0294e9329d422&pid=1-s2.0-S0364591623001141-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138474340","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 data for Pure Cu from 0 K, using two-state model for the description of the liquid phase 用两态模型描述液相，对0 K纯铜的数据进行了关键评估

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2023-12-01 DOI: 10.1016/j.calphad.2023.102637

A.V. Khvan , I.A. Uspenskaya , N.M. Aristova

引用次数: 0

Thermodynamic assessment of La–Fe–Si systems La-Fe-Si体系的热力学评价

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2023-11-27 DOI: 10.1016/j.calphad.2023.102643

Enlang Feng , Kailin Huang , Jiang Wang , Fangyu Gan , Qingrong Yao , Zhao Lu , Qingkai Yang , Zhimao Lu , Zongning Chen , Caimin Huang , Qianxin Long , Huaiying Zhou , Liying Luo

引用次数: 0

Thermodynamic data of a promising cathode material NaV6O15 and its synthesis/decomposition thermodynamic analysis 有前途的正极材料NaV6O15的热力学数据及其合成/分解热力学分析

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2023-11-27 DOI: 10.1016/j.calphad.2023.102645

Miao Liu , Xinyue Li , Kun Song , Hang Su , Rucheng Wang , Liwen Hu , Xuewei Lv , Yuntao Xin

{"title":"Thermodynamic data of a promising cathode material NaV6O15 and its synthesis/decomposition thermodynamic analysis","authors":"Miao Liu , Xinyue Li , Kun Song , Hang Su , Rucheng Wang , Liwen Hu , Xuewei Lv , Yuntao Xin","doi":"10.1016/j.calphad.2023.102645","DOIUrl":"https://doi.org/10.1016/j.calphad.2023.102645","url":null,"abstract":"<div>Sodium-ion batteries have emerged as a promising alternative to lithium-ion batteries due to their lower cost and similar electrochemical properties. The development of high-capacity and long-life electrode materials is crucial for advancing sodium-ion battery research. A significant amount of research has been conducted on the electrochemical properties of NaV6O15, however, there remains a dearth of data on its thermodynamic properties. Herein, NaV6O15 was synthesized using the solid-phase sintering method and thoroughly characterized. Thermodynamic data in the temperature ranges of 298.15–900 K, 15–303 K, and 573–873 K were determined using the Neumann-Kopp rule, low-temperature physical property measurement system, and MHTC 96 line, respectively. The heat capacity equation of NaV6O15 was derived and its enthalpy, entropy, and Gibbs free energy (298.15–800 K) were calculated. Moreover, the thermodynamics of NaV6O15-related formation and decomposition reactions were analyzed. The obtained heat capacity equation of NaV6O15 was <math><mrow><msub><mi>C</mi><mi>p</mi></msub><mrow><mo>=</mo><mn>517.05524</mn><mo>+</mo><mn>0.08612</mn></mrow><mi>T</mi><mrow><mo>−</mo><mn>1.25053</mn><mo>×</mo><mn>1</mn></mrow><msup><mn>0</mn><mn>7</mn></msup><msup><mi>T</mi><mrow><mo>−</mo><mn>2</mn></mrow></msup><mrow><mo>(</mo><mrow><mi>J</mi><mo>/</mo><mrow><mi>m</mi><mi>o</mi><mi>l</mi><mo>·</mo><mi>K</mi></mrow></mrow><mo>)</mo></mrow><mrow><mo>(</mo><mrow><mn>298.15</mn><mo>∼</mo><mn>873</mn><mi>K</mi></mrow><mo>)</mo></mrow></mrow></math>. This study addresses the thermodynamic knowledge gaps of NaV6O15 and provides valuable insights for its preparation and decomposition in manufacturing processes.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"83 ","pages":"Article 102645"},"PeriodicalIF":2.4,"publicationDate":"2023-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138448081","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

Measurement of liquidus in metal-rich region of lanthanoid-oxygen binary systems and the thermodynamic evaluation 类镧-氧二元体系富金属区液相线的测定及热力学评价

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2023-11-26 DOI: 10.1016/j.calphad.2023.102636

Ryota Nakazawa , Ayumi Itoh , Shintaro Yasui , Masaki Kurata , Yoshinao Kobayashi

{"title":"Measurement of liquidus in metal-rich region of lanthanoid-oxygen binary systems and the thermodynamic evaluation","authors":"Ryota Nakazawa , Ayumi Itoh , Shintaro Yasui , Masaki Kurata , Yoshinao Kobayashi","doi":"10.1016/j.calphad.2023.102636","DOIUrl":"https://doi.org/10.1016/j.calphad.2023.102636","url":null,"abstract":"<div>In this study, the solubilities of oxygen in molten La, Gd, Tb, Ho, and Er metals were measured and the oxide phases in equilibrium with each of these lanthanoid metals were identified to systematically determine the liquidus of lanthanoid-oxygen systems in the metal-rich region. The molten lanthanoid metal and lanthanoid oxide pellets were equilibrated at 1573–1873 K and then quenched. The oxygen concentration in the quenched metals was measured using inert gas fusion infrared absorption spectroscopy to determine the oxygen solubilities of molten lanthanoid metals. The crystal structures of the quenched lanthanoid oxide pellets were analyzed using XRD to identify the equilibrium oxide phases, which were identified as the sesquioxides of each lanthanoid element. Furthermore, the Gibbs free energies of the liquid phases of the Ln-O (Ln = La, Pr, Gd, Tb, Dy, Ho, Er) systems were evaluated using the CALPHAD method and thermodynamic software Pandat based on the oxygen solubilities of molten La, Gd, Tb, Ho, and Er metals measured in this study and those of Pr and Dy reported in previous studies.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"83 ","pages":"Article 102636"},"PeriodicalIF":2.4,"publicationDate":"2023-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138439035","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 Co–Zn–Zr ternary system Co-Zn-Zr三元体系的实验研究与热力学计算

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2023-11-25 DOI: 10.1016/j.calphad.2023.102640

Xuemei Ouyang , Xu Zhao , Che He , Fucheng Yin , Xinming Wang , Jingxian Hu

{"title":"Experimental investigation and thermodynamic calculation of the Co–Zn–Zr ternary system","authors":"Xuemei Ouyang , Xu Zhao , Che He , Fucheng Yin , Xinming Wang , Jingxian Hu","doi":"10.1016/j.calphad.2023.102640","DOIUrl":"https://doi.org/10.1016/j.calphad.2023.102640","url":null,"abstract":"<div>The phase equilibria of the Co–Zn–Zr ternary system were systematically studied by combining experimental analysis and thermodynamic modelling. The 450 °C isothermal section at the Zn-rich corner and the 600 °C isothermal section of Co–Zn–Zr system were studied by means of scanning electron microscopy, energy dispersive X-ray spectroscopy and X-ray diffraction. Seventeen and ten three-phase regions were obtained at 600 and 450 °C isothermal sections, respectively. Three stable ternary compounds named τ1 (ZrCo2Zn20), τ2 (Zr5Co3Zn12) and τ3 (Zr10Co3Zn7) were found in the 600 °C isothermal section. Among them, the Bravais lattice symmetry of the τ2 phase is a simple tetragonal lattice, and its lattice parameters are a = 8.945 Å, b = 8.945 Å, c = 11.737 Å and α = β = γ = 90°. Based on the comprehensive evaluation of the current experimental results and the data reported in the literature, the thermodynamic description of the system was developed using the CALPHAD technique. A set of self-consistent thermodynamic parameters for the Co–Zn–Zr ternary system was obtained with good agreement between the experimental and calculated results.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"83 ","pages":"Article 102640"},"PeriodicalIF":2.4,"publicationDate":"2023-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138437009","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 database for multi-principal element alloys within the system Al–Co–Cr–Fe–Mn–Ni–C Al-Co-Cr-Fe-Mn-Ni-C系多主元素合金热力学数据库

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2023-11-25 DOI: 10.1016/j.calphad.2023.102644

Bengt Hallstedt , Mehdi Noori , Fabian Kies , Felix Oppermann , Christian Haase

{"title":"Thermodynamic database for multi-principal element alloys within the system Al–Co–Cr–Fe–Mn–Ni–C","authors":"Bengt Hallstedt , Mehdi Noori , Fabian Kies , Felix Oppermann , Christian Haase","doi":"10.1016/j.calphad.2023.102644","DOIUrl":"https://doi.org/10.1016/j.calphad.2023.102644","url":null,"abstract":"<div>The development of multi-principal element alloys requires the navigation within a multi-dimensional composition space, which has proven to be challenging. Various methods to predict the state of an alloy, in particular if it is single-phase or not, have been tested with various success. The only approach that can consistently predict the constitution of an alloy, e.g. single-phase, multi-phase, intermetallics, is thermodynamic calculations using Calphad databases. Conventional Calphad databases, such as steel or Ni-base, are of limited use since they are developed for alloys with a specific base element. More suitable databases, such as TCHEA, have been developed, but their development is challenging since they require the inclusion of more subsystems than conventional databases. The predictive capability depends strongly on which elements are considered, and their development is still ongoing. A Calphad database including the elements Al, Co, Cr, Fe, Mn, Ni and C was built up from scratch using mostly assessments of binary and ternary systems from the literature, but with many amendments. This database covers a substantial fraction of the alloys investigated until now plus the element C that is usually not included, but can provide additional strengthening, either in solution or in the form of carbides.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"83 ","pages":"Article 102644"},"PeriodicalIF":2.4,"publicationDate":"2023-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138437031","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 composition and liquidus temperatures of the CaO–SiO2–MgO-13 wt%Al2O3–TiO2 system in reduction conditions 还原条件下cao - sio2 - mgo - 13wt % Al2O3-TiO2体系的相组成和液相温度

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2023-11-22 DOI: 10.1016/j.calphad.2023.102639

Shuai Wang , Mao Chen , Baojun Zhao , Yufeng Guo , Jianfa Jing , Feng Chen , Lingzhi Yang

{"title":"Phase composition and liquidus temperatures of the CaO–SiO2–MgO-13 wt%Al2O3–TiO2 system in reduction conditions","authors":"Shuai Wang , Mao Chen , Baojun Zhao , Yufeng Guo , Jianfa Jing , Feng Chen , Lingzhi Yang","doi":"10.1016/j.calphad.2023.102639","DOIUrl":"https://doi.org/10.1016/j.calphad.2023.102639","url":null,"abstract":"<div>Effects of TiO2, binary basicity and MgO content on the liquidus temperatures of TiO2–CaO–SiO2–MgO–Al2O3 slags were experimentally studied in equilibrium with carbon. The experimental techniques include high temperature equilibration, quenching and Electron Probe X-ray Microanalysis (EPMA). It was found that the major primary phase in the composition range investigated is M3O5 (M = Ti, Mg, Al). The liquidus temperatures increase with increasing TiO2 and MgO contents, whereas decrease with increasing CaO/SiO2 mass ratio. The experimentally determined liquidus temperatures are much higher than the predicted ones by FactSage and the primary phases between the experiment results and predictions are also different. The mole fractions of Al2TiO5 and Ti3O5 in the M3O5 phase decrease, but MgTi2O5 increases with increasing MgO content and CaO/SiO2 in the samples. Moreover, the proportions of Al2TiO5 and MgTi2O5 in the M3O5 phase decrease, while Ti3O5 proportion in the M3O5 phase increases with increasing the reaction time. The mole ratio of Ti3+/Ti4+ in the M3O5 phase decreases with MgO content and CaO/SiO2 mass ratio in the samples but increases with increasing reaction time.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"83 ","pages":"Article 102639"},"PeriodicalIF":2.4,"publicationDate":"2023-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138430633","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