Calphad-computer Coupling of Phase Diagrams and Thermochemistry最新文献_第7页

Experimental and thermodynamic assessment of the Cu–In system 铜-铟系统的实验和热力学评估

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-05-03 DOI: 10.1016/j.calphad.2024.102700

Fu-Ling Chang, Yu-Hsin Lin, Han-Tang Hung, C.R. Kao

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Diffusion coefficients and atomic mobilities in the BCC phase of the Al–Nb–V system Al-Nb-V 系统 BCC 相中的扩散系数和原子迁移率

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-04-30 DOI: 10.1016/j.calphad.2024.102699

Karoline Elerbrock Borowski , Vitória de Melo Silveira , Nabil Chaia , Chuangye Wang , Ji-Cheng Zhao , Carlos Angelo Nunes , Gilberto Carvalho Coelho

{"title":"Diffusion coefficients and atomic mobilities in the BCC phase of the Al–Nb–V system","authors":"Karoline Elerbrock Borowski , Vitória de Melo Silveira , Nabil Chaia , Chuangye Wang , Ji-Cheng Zhao , Carlos Angelo Nunes , Gilberto Carvalho Coelho","doi":"10.1016/j.calphad.2024.102699","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102699","url":null,"abstract":"<div>Diffusion coefficients in the BCC phase of the Al–Nb–V ternary system are studied for the first time, including an assessment of the atomic mobilities. Ternary interdiffusion coefficients are obtained from the intersecting diffusion paths of several sets of diffusion couples that are annealed at both 1100 °C and 1200 °C. Existing experimental data from the pertinent binary systems are also employed for the assessments of atomic mobilities using the 1-parameter Z-Z-Z binary diffusion coefficient model developed by Zhong et al [1]. Interdiffusion coefficients in the BCC region of the Al–V system are also extracted through a forward-simulation analysis and incorporated into the mobility modeling. A complete description of diffusion in the BCC phase of the Al–Nb–V system is presented following the Binary and Cross-Binary Parameters Only (BCBPO) model developed by Zhong and Zhao [2]. Our data will be valuable input to diffusion-related simulation of refractory high entropy alloys containing aluminum.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"85 ","pages":"Article 102699"},"PeriodicalIF":2.4,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140815508","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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Interdiffusion in BCC_B2 Ni–Ti–V alloys at 1223K–1323K 1223K-1323K 时 BCC_B2 镍-钛-钒合金中的相互扩散

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-04-30 DOI: 10.1016/j.calphad.2024.102697

Zhiqiang Yu , Hongyu Zhang , Jing Zhong , Boliang Liu , Libin Liu , Ligang Zhang

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Effect of ZrO2 on the phase relations for CaO-SiO2-TiO2 system related to efficient extraction of titanium from titania-bearing slag ZrO2 对 CaO-SiO2-TiO2 体系相关系的影响与从含钛渣中高效提取钛有关

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-04-28 DOI: 10.1016/j.calphad.2024.102698

Ningning Lv , Yuchao Qiu , Junjie Shi , Chang Su

{"title":"Effect of ZrO2 on the phase relations for CaO-SiO2-TiO2 system related to efficient extraction of titanium from titania-bearing slag","authors":"Ningning Lv , Yuchao Qiu , Junjie Shi , Chang Su","doi":"10.1016/j.calphad.2024.102698","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102698","url":null,"abstract":"<div>The selective crystallization and phase separation process has been regarded as a promising process for the recycling of titanium from titania-bearing furnace slag, however, the composition modification mechanism still remains unclear due to the lack of fundamental thermodynamic data. In the present work, the influence of ZrO2 addition on the equilibrium phase relations and the 1400 °C isotherm for CaO-SiO2-TiO2 system were experimentally determined by using the high temperature equilibration-quenching technique, and Scanning Electron Microscopy-Energy Dispersive X-ray Spectrometry, and X-ray diffraction analysis. The equilibrium solid phases of rutile (TiO2), perovskite (CaTiO3), and tridymite (SiO2) are determined to be coexisting with the liquid phase. In addition, comparisons of present results with thermodynamic calculation by FactSage show significant discrepancies. The present work is important for enriching the thermodynamic database of titania-bearing slag oxide systems as well as optimizing the selective crystallization and phase separation process.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"85 ","pages":"Article 102698"},"PeriodicalIF":2.4,"publicationDate":"2024-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140807285","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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Challenges in determining individual chemical potentials of system elements by Gibbs energy minimization 通过吉布斯能量最小化确定系统元素单个化学势的挑战

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-04-24 DOI: 10.1016/j.calphad.2024.102691

Kazuhisa Shobu

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Phase equilibria in the Al–Fe–Mo system 铝-铁-钼体系中的相平衡

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-04-23 DOI: 10.1016/j.calphad.2024.102693

I. Fartushna , M. Bega , N. Novychenko , M. Bulanova

{"title":"Phase equilibria in the Al–Fe–Mo system","authors":"I. Fartushna , M. Bega , N. Novychenko , M. Bulanova","doi":"10.1016/j.calphad.2024.102693","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102693","url":null,"abstract":"<div>This paper presents the results of our comprehensive study of phase equilibria in the Al–Fe–Mo system using DTA, X-ray diffraction, SEM and electron probe microanalysis. The liquidus and solidus projections were constructed. It is shown that the ternary compound Al8FeMo3 (τ) melts congruently at >1500 °C and has a homogeneity range from 2 to 9 at.% Fe and from 23.5 to 25 at.% Mo. Isostructural phases (Mo), (αFe) and AlMo (W-type structure, cI2-Im-3m) at solidus temperatures form a continuous solid solution (αFe,Mo,AlMo). Unlike the AlMo binary phase, which is not retained by quenching, the ternary (αFe,Mo,AlMo) phase is easily quenched due to its lower decomposition temperature. Among the binary based phases, the Al8Fe5 (ε) phase has the widest homogeneity region, which extends up to 24 at.% Mo at solidus temperatures. It is shown that the addition of Mo stabilizes the Al8Fe5 (ε) phase, and the temperature of its formation in the ternary system increases to 1331 °C in contrast to 1234 °C in the binary. Moreover, according to XRD data, the Al8Fe5 (ε) phase in the ternary system has a rhombohedral structure of the Al8Cr5-type (hR78-R-3m), rather than cubic Cu5Zn8-type structure (cI52-I-43m), like the binary one. A new binary compound Al45Mo7 was identified for the first time. Its crystal structure is established as monoclinic Al45V7-type (mS104-C2/m) with the lattice parameters a = 20.534, b = 7.561, c = 10.910 Å, β = 107.33. It was shown to form by peritectic reaction L + Al5Mo ⇄ Al45Mo7 at ∼800 °C. Iron additions stabilize the Al4Mo phase, which in the binary system is stable above 942 °C.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"85 ","pages":"Article 102693"},"PeriodicalIF":2.4,"publicationDate":"2024-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140633210","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 description of the Co–Mo–Ta system Co-Mo-Ta 系统的实验研究和热力学描述

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-04-20 DOI: 10.1016/j.calphad.2024.102694

Yu Shi, Cuiping Guo, Changrong Li, Zhenmin Du

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Experimental investigations and thermodynamic assessment of the Al–Er–Sc system Al-Er-Sc 系统的实验研究和热力学评估

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-04-18 DOI: 10.1016/j.calphad.2024.102689

Yanbin Kang , Zhao Lu , Haiqing Qin , Lin Zhao , Rui Zhang , Jinguo Ge , Qingrong Yao , Caimin Huang , Zhiwei Wei , Qianxin Long , Jiang Wang , Huaiying Zhou

{"title":"Experimental investigations and thermodynamic assessment of the Al–Er–Sc system","authors":"Yanbin Kang , Zhao Lu , Haiqing Qin , Lin Zhao , Rui Zhang , Jinguo Ge , Qingrong Yao , Caimin Huang , Zhiwei Wei , Qianxin Long , Jiang Wang , Huaiying Zhou","doi":"10.1016/j.calphad.2024.102689","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102689","url":null,"abstract":"<div>The thermodynamic evaluation of the Er–Sc binary system was performed using the Calphad method, computing thermodynamic parameters for the Liquid phase, Hcp phase, and Bcc phase. The calculated results align well with existing experimental phase diagrams. Furthermore, by employing electron probe microanalysis and X-ray diffraction testing, the phase equilibria for the Al–Er-Sc ternary system at 600 °C were determined. Experimental findings indicated that both Al–Er and Al–Sc binary systems exhibit some solubility for the third component when extended to the ternary system. Leveraging thermodynamic parameters from the literature for Al–Er and Al–Sc binary system and those calculated for the Er–Sc binary system in this work, a comprehensive thermodynamic evaluation of the Al–Er-Sc ternary system is carried out. The computed results exhibit good agreement with the experimental data, providing consistent and reasonable thermodynamic parameters for the isothermal and vertical sections.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"85 ","pages":"Article 102689"},"PeriodicalIF":2.4,"publicationDate":"2024-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140605501","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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Thermodynamic assessment of the Ni–Co-Re system and diffusion study of its fcc phase 镍-钴-铼体系的热力学评估及其 fcc 相的扩散研究

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-04-10 DOI: 10.1016/j.calphad.2024.102688

Zhongwen Shi , Genfeng Shang , Xiao-Gang Lu

{"title":"Thermodynamic assessment of the Ni–Co-Re system and diffusion study of its fcc phase","authors":"Zhongwen Shi , Genfeng Shang , Xiao-Gang Lu","doi":"10.1016/j.calphad.2024.102688","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102688","url":null,"abstract":"<div>In the present work, the first-principles calculations were performed to study the enthalpies of mixing and the magnetic moments of the solid solutions in the Ni–Re and Co–Re systems. Meanwhile, the phase equilibria of the binary Ni–Re, Co–Re and ternary Ni–Co-Re alloys were investigated using equilibrated alloys and diffusion couples. Various types of data from the present work as well as the literature were used to perform a thermodynamic assessment of the ternary Ni–Co-Re and sub-binary systems using the CALPHAD method. Based on the present thermodynamic parameters, the atomic mobilities for the fcc phase in the Ni–Re and Co–Re systems were reassessed to reproduce experimental data in the literature. Furthermore, several ternary Ni–Co-Re diffusion couples were assembled and annealed at 1273 K and 1473 K to deduce the interdiffusion coefficients. On the basis of diffusion experimental data from the present work and the literature, atomic mobilities of Ni, Co, and Re in the fcc Ni–Co-Re system were assessed coupled with the present thermodynamic description. The accuracy of the assessed atomic mobilities was confirmed by comparing with the experimental interdiffusion coefficients, composition profiles and diffusion paths.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"85 ","pages":"Article 102688"},"PeriodicalIF":2.4,"publicationDate":"2024-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140542329","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 the Cr–Si binary system 铬硅双元体系的热力学评估

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-04-06 DOI: 10.1016/j.calphad.2024.102690

Kazushige Ioroi , Ikuo Ohnuma , Xiao Xu , Ryosuke Kainuma , Toshihiro Omori

{"title":"Thermodynamic assessment of the Cr–Si binary system","authors":"Kazushige Ioroi , Ikuo Ohnuma , Xiao Xu , Ryosuke Kainuma , Toshihiro Omori","doi":"10.1016/j.calphad.2024.102690","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102690","url":null,"abstract":"<div>A thermodynamic evaluation of the Cr–Si system was performed concerning the latest experimental phase diagram and with the aid of first-principles calculations. The thermodynamic parameters for the Gibbs energy of pure Cr were modified based on the new experimental value of 1861 °C for the melting point of pure Cr, which was previously reported as 1907 °C in the SGTE database. The Gibbs energy descriptions of the Cr3Si and Cr5Si3 phases were revised using Cr3(Cr,Si)- and (Cr,Si)5Si3-type two-sublattice models to reproduce the latest experimental results of their solubility composition ranges, that is, Cr3Si extending toward the Cr-rich side and Cr5Si3 extending toward the Si-rich side from the stoichiometry. The CrSi and CrSi2 phases were considered line compounds with no solubility range, and the solubility of Cr in the Si phase was ignored. A set of self-consistent thermodynamic parameters for the Cr–Si system was obtained using the CALPHAD technique. The phase diagrams calculated using the optimized parameters showed reasonable agreement with the latest phase equilibrium data and thermodynamic property data in the literature, including the enthalpy of mixing, formation enthalpy, and chemical potential diagrams of Cr and Si in the equilibrium phases.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"85 ","pages":"Article 102690"},"PeriodicalIF":2.4,"publicationDate":"2024-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140533427","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