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

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":null,"pages":null},"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

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

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":null,"pages":null},"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":null,"pages":null},"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":null,"pages":null},"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}

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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":null,"pages":null},"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

Calphad-Type Description of Sugar alcohols potential candidate as phase change material 糖醇作为相变材料的潜在候选物的卡尔法式描述

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2023-11-17 DOI: 10.1016/j.calphad.2023.102638

Mohamed Idbenali , Said Kardellass , M'barek Feddaoui , Najim Selhaoui

引用次数: 0

Experimental determination and high-throughput calculation of the interdiffusion coefficient matrix and atomic mobility in Ag-rich fcc Ag–Sn–Zn alloys 富银fcc Ag-Sn-Zn合金中互扩散系数、基体和原子迁移率的实验测定与高通量计算

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2023-11-11 DOI: 10.1016/j.calphad.2023.102632

Yafei Zhao , Xiaodong Zhu , Huixia Xu , Nan Li , Qin Li , Jing Zhong , Ning Ding , Long Liu , Kaiming Cheng , Jixue Zhou , Xitao Wang , Lijun Zhang

{"title":"Experimental determination and high-throughput calculation of the interdiffusion coefficient matrix and atomic mobility in Ag-rich fcc Ag–Sn–Zn alloys","authors":"Yafei Zhao , Xiaodong Zhu , Huixia Xu , Nan Li , Qin Li , Jing Zhong , Ning Ding , Long Liu , Kaiming Cheng , Jixue Zhou , Xitao Wang , Lijun Zhang","doi":"10.1016/j.calphad.2023.102632","DOIUrl":"https://doi.org/10.1016/j.calphad.2023.102632","url":null,"abstract":"<div>In this paper, 10 groups of ternary Ag–Sn–Zn diffusion couples were prepared under 873, 973 and 1073 K within the fcc single-phase region. The element distribution across the diffusional interface was measured by EPMA, and a high-throughput determination of atomic mobilities in Ag-rich fcc Ag–Sn–Zn alloys was performed by using HitDIC (High-Throughput Determination of Interdiffusion Coefficients, https://hitdic.com/<svg><path></path></svg>) software in the framework of the numerical inverse method. A self-consistent set of atomic mobility parameters was obtained. Reliability of the evaluated atomic mobility parameters were further verified by reasonably reproducing the experimental composition profiles. Insight into the composition- and temperature-dependence of various diffusion properties in fcc Ag–Sn–Zn alloy were subsequently retrieved and discussed. Furthermore, through the related Arrhenius information, the diffusion frequency factors and diffusion activity energies within the corresponding temperature and the composition range were obtained.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2023-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"92066992","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

Diffusivities and atomic mobilities in bcc Ti–V–Mo alloys bcc Ti-V-Mo合金的扩散率和原子迁移率

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2023-11-11 DOI: 10.1016/j.calphad.2023.102633

Hongyu Zhang , Ning Gao , Weimin Bai , Maohua Rong , Jiang Wang , Ligang Zhang , Libin Liu

引用次数: 0

Interdiffusion behaviors and mechanical properties in Zr-Nb-Hf system Zr-Nb-Hf体系的相互扩散行为及力学性能

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2023-11-04 DOI: 10.1016/j.calphad.2023.102634

Liyang Fang , Jun Wang , Chenran Xu , Xiancong He , Guanglong Xu , Xiaoma Tao , Yifang Ouyang , Yong Du

{"title":"Interdiffusion behaviors and mechanical properties in Zr-Nb-Hf system","authors":"Liyang Fang , Jun Wang , Chenran Xu , Xiancong He , Guanglong Xu , Xiaoma Tao , Yifang Ouyang , Yong Du","doi":"10.1016/j.calphad.2023.102634","DOIUrl":"https://doi.org/10.1016/j.calphad.2023.102634","url":null,"abstract":"<div>The diffusion behavior and mechanical properties of the Zr-Nb-Hf system were analyzed using diffusion couple technology and nanoindentation techniques. The diffusion couples were annealed at 1523 K for 24 h, and the compositional profile of the diffusion region was determined using electron probe microanalysis. The main diffusion coefficients, cross-diffusion coefficients, and impurity diffusion coefficients were calculated using the Whittle and Green method, as well as the generalized Hall method. Furthermore, the hardness and Young's modulus of the alloy with different compositions were calculated by Oliver method, based on load-displacement curves obtained from nanoindentation tests. Additionally, the wear resistance and resistance to plastic deformation of the Zr-Nb-Hf alloys were inferred. These results contribute to the existing database of diffusion kinetics and mechanical properties in the Zr-Nb-Hf system, providing valuable references for the development of Zr-Nb-Hf-based alloys with exceptional properties.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2023-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"92066991","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