Calphad-computer Coupling of Phase Diagrams and Thermochemistry最新文献_第6页

Revisiting thermodynamics in (LiF, NaF, KF, CrF2)–CrF3 by first-principles calculations and CALPHAD modeling 通过第一原理计算和 CALPHAD 建模重温（LiF、NaF、KF、CrF2）-CrF3 中的热力学原理

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-05-09 DOI: 10.1016/j.calphad.2024.102703

Rushi Gong, Shun-Li Shang, Yi Wang, Jorge Paz Soldan Palma, Hojong Kim, Zi-Kui Liu

{"title":"Revisiting thermodynamics in (LiF, NaF, KF, CrF2)–CrF3 by first-principles calculations and CALPHAD modeling","authors":"Rushi Gong, Shun-Li Shang, Yi Wang, Jorge Paz Soldan Palma, Hojong Kim, Zi-Kui Liu","doi":"10.1016/j.calphad.2024.102703","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102703","url":null,"abstract":"<div>The thermodynamic description of the (LiF, NaF, KF, CrF2)–CrF3 systems has been revisited, aiming for a better understanding of the effects of Cr on the FLiNaK molten salt. First-principles calculations based on density functional theory (DFT) were performed to determine the electronic and structural properties of each compound, including the formation enthalpy, volume, and bulk modulus. DFT-based phonon calculations were carried out to determine the thermodynamic properties of compounds, for example, enthalpy, entropy, and heat capacity as functions of temperature. Phonon-based thermodynamic properties show a good agreement with experimental data of binary compounds LiF, NaF, KF, CrF3, and CrF2, establishing a solid foundation to determine thermodynamic properties of ternary compounds as well as to verify results estimated by the Neumann-Kopp rule. Additionally, DFT-based ab initio molecular dynamics (AIMD) simulations were employed to predict the mixing enthalpies of liquid salts. Using DFT-based results and experimental data in the literature, the (LiF, NaF, KF, CrF2)–CrF3 system has been remodeled in terms of the CALculation of PHAse Diagrams (CALPHAD) approach using the modified quasichemical model with quadruplet approximation (MQMQA) for liquid. Calculated phase stability in the present work shows an excellent agreement with experiments, indicating the effectiveness of combining DFT-based total energy, phonon, and AIMD calculations, and CALPHAD modeling to provide the thermodynamic description in complex molten salt systems.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140901294","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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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":null,"pages":null},"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":null,"pages":null},"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":null,"pages":null},"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}

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

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