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

Experimental study of phase equilibria in Y–Co–Zr system at 600 °C and 800 °C 600 °C 和 800 °C 下 Y-Co-Zr 体系相平衡的实验研究

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-06-10 DOI: 10.1016/j.calphad.2024.102719

X. Liu , J. Wang , Q.R. Yao , Y.S. Du , L.G. Zhang , G.H. Rao , H.Y. Zhou

{"title":"Experimental study of phase equilibria in Y–Co–Zr system at 600 °C and 800 °C","authors":"X. Liu , J. Wang , Q.R. Yao , Y.S. Du , L.G. Zhang , G.H. Rao , H.Y. Zhou","doi":"10.1016/j.calphad.2024.102719","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102719","url":null,"abstract":"<div>Phase equilibria of the Y–Co–Zr ternary system at 600 °C and 800 °C were studied for the first time using the diffusion couple technique and equilibrium alloy method with electron probe microanalysis (EPMA), scanning electron microscopy (SEM), and X-ray diffraction (XRD). The results reveal that the stable ternary intermetallic compounds were not found, while YCo2 and Co2Zr are formed a continuous solid solution phase (Y, Zr)Co2 with a Cu2Mg-type structure. The solid solubility of Zr in α-Y2Co17, YCo5, Y2Co7, α-YCo3, YCo and Y3Co at 800 °C was determined to be 5.6, 2.4, 9.4, 18.0, 1.4 and 1.4 at.%, respectively, while the solid solubility of Y in Co23Zr6, CoZr and CoZr3 was measured to be 6.4, 6.3 and 2.6 at.%. Meanwhile, the solid solubility of Zr in α-Y2Co17, YCo5, Y2Co7, α-YCo3, YCo, Y4Co3, Y3Co2, Y8Co5 and Y3Co at 600 °C was measured to be 4.4, 3.0, 9.4, 17.2, 1.6, 1.6, 1.9, 1.9 and 3.2 at.%, respectively, while the solid solubility of Y in Co23Zr6 and CoZr was measured to be 4.8 and 2.4 at.%. Two isothermal sections of the Y–Co–Zr ternary system at 600 °C and 800 °C were constructed finally. It provides the fundamental information for the development of high-performance Y–Co–Zr-based magnetic alloys.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"86 ","pages":"Article 102719"},"PeriodicalIF":2.4,"publicationDate":"2024-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141302625","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

Analytically differentiable metrics for phase stability 相位稳定性的解析可变度量

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-06-08 DOI: 10.1016/j.calphad.2024.102705

Courtney Kunselman , Brandon Bocklund , Axel van de Walle , Richard Otis , Raymundo Arróyave

引用次数: 0

Phase equilibria study and thermodynamic assessment of CaO–MgO–P2O5 system CaO-MgO-P2O5 体系的相平衡研究和热力学评估

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-06-05 DOI: 10.1016/j.calphad.2024.102711

Caisheng Guo , Yuling Liu , Jing Tan , Yong Du , Wei Chen , Tengfei Deng

{"title":"Phase equilibria study and thermodynamic assessment of CaO–MgO–P2O5 system","authors":"Caisheng Guo , Yuling Liu , Jing Tan , Yong Du , Wei Chen , Tengfei Deng","doi":"10.1016/j.calphad.2024.102711","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102711","url":null,"abstract":"<div>The phase diagram of the CaO–MgO–P2O5 system was established by both experimental investigation and thermodynamic assessment. The presence of the contentious binary compound Ca4P6O19 in the CaO–P2O5 system was confirmed. The phase relationships in the CaO–MgO–P2O5 system at temperature 1150 °C and 1200 °C were studied via high-temperature quenching experiments in conjunction with X-ray diffraction (XRD) and electron probe micro-analyzer (EPMA) techniques. The CaO–MgO–P2O5 system was critically evaluated and optimized by means of the CALPHAD (CALculation of PHAse Diagrams) methodology. The ionic two-sublattice model (Ca+2, Mg+2)P (O−2,PO3−1,PO4−3,PO7/2−2,PO5/2)Q is used to describe the liquid phase in the CaO–MgO–P2O5 system due to the ionic nature of oxide melts and the presence of ions with different charges. A set of self-consistent thermodynamic parameters were obtained, showing good agreement between the experimental data and the calculated results. This study holds significant implications for guiding the manufacturing processes of phosphate ceramics.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"86 ","pages":"Article 102711"},"PeriodicalIF":2.4,"publicationDate":"2024-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141250559","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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Thermodynamically informed graph for interpretable and extensible machine learning: Martensite start temperature prediction 用于可解释和可扩展机器学习的热力学信息图：马氏体起始温度预测

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-06-01 DOI: 10.1016/j.calphad.2024.102710

Yong Li , Chenchong Wang , Yu Zhang , Yuqi Zhang , Lingyu Wang , Yizhuang Li , Wei Xu

{"title":"Thermodynamically informed graph for interpretable and extensible machine learning: Martensite start temperature prediction","authors":"Yong Li , Chenchong Wang , Yu Zhang , Yuqi Zhang , Lingyu Wang , Yizhuang Li , Wei Xu","doi":"10.1016/j.calphad.2024.102710","DOIUrl":"10.1016/j.calphad.2024.102710","url":null,"abstract":"<div>A common challenge in accelerated material design is to apply machine learning (ML) methods that can handle data with different structures and dimensions, and also provide physical interpretability. Unfortunately, most existing ML methods are ‘black box’ models incapable of providing physical interpretation or dealing with missing dimensions data that are often encountered in materials science. To overcome this challenge, we propose an interpretable and extensible machine learning framework based on thermodynamically informed graphs and deep data mining from graph neural networks. We demonstrate our framework on the problem of predicting the martensite start (Ms) temperature, which depends on various factors (composition, austenite grain size, and outfield conditions). We construct a thermodynamically informed graph that captures the quantitative relationships between these factors and the Ms temperature using limited and incomplete data. The prediction results indicate that our framework provides clear physical insights because the thermodynamic mechanisms are embedded in the thermodynamic representation graph. Our framework has several advantages: 1) it incorporates thermodynamic mechanisms into the graph structure, 2) it can handle missing dimensions data by filling in the gaps with graph information, and 3) it can be easily extended to new features without requiring much additional data for training. Moreover, we derive a general empirical equation for the Ms temperature prediction from the trained graph neural networks for practical applications.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"85 ","pages":"Article 102710"},"PeriodicalIF":2.4,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141235071","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 the precipitation kinetics of Al3Sc and Al3Li in binary alloys using an improved cluster dynamics model 利用改进的团簇动力学模型评估二元合金中 Al3Sc 和 Al3Li 的沉淀动力学

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-06-01 DOI: 10.1016/j.calphad.2024.102708

Senlin Cui

{"title":"Assessment of the precipitation kinetics of Al3Sc and Al3Li in binary alloys using an improved cluster dynamics model","authors":"Senlin Cui","doi":"10.1016/j.calphad.2024.102708","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102708","url":null,"abstract":"<div>Precipitation is a natural phenomenon that is known to play an important role in the strengthening of Al–Li alloys. Cluster dynamics is powerful and effective in modeling the precipitation kinetics of precipitates in heat-treatable metallic materials, especially in the early stage. In this work, a cluster dynamics model with cluster mobility is further developed by redefining the effective monomer diffusivity for self-consistently modeling multicomponent and multiphase precipitation. The precipitation kinetic data for Al3Sc in Al–Sc binary alloys and Al3Li in Al–Li binary alloys are systematically reviewed and evaluated. The metastable fcc_A1/Al3Li two-phase equilibria are reoptimized using the split four sublattice compound energy formalism to accommodate both the related phase equilibrium measurements and precipitation kinetic measurements. One set of precipitation kinetic parameters is respectively assessed for each of the two precipitate phases. The improved cluster dynamics model, together with the assessed model parameters, can reasonably reproduce the reliable experimental precipitation kinetic data of the two phases. The model parameter determination includes extensive sensitivity studies to use physically reasonable values, and the present work also studies the use of cluster mobility in modeling the early stage precipitation kinetics. The present work indicates that the obtained model parameters can be used to develop the fundamental informative CALPHAD-type precipitation kinetic database.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"86 ","pages":"Article 102708"},"PeriodicalIF":2.4,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141241662","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

Summary report of CALPHAD L – Boston, USA, 2023 2023 年美国波士顿 CALPHAD L 简要报告

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-06-01 DOI: 10.1016/j.calphad.2024.102686

Yu Zhong, Wei Xiong, Gregory B. Olson

引用次数: 0

Compound database for gaseous metal hydroxides and oxyhydroxides 气态金属氢氧化物和氧氢氧化物化合物数据库

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-06-01 DOI: 10.1016/j.calphad.2024.102707

Charles W. Bauschlicher Jr , Nathan S. Jacobson , Cameron J. Bodenschatz

{"title":"Compound database for gaseous metal hydroxides and oxyhydroxides","authors":"Charles W. Bauschlicher Jr , Nathan S. Jacobson , Cameron J. Bodenschatz","doi":"10.1016/j.calphad.2024.102707","DOIUrl":"10.1016/j.calphad.2024.102707","url":null,"abstract":"<div>In this study computational methods are used to derive thermochemical data for Sc, Fe, Co, Ni, and Hf hydroxides and oxyhydroxides. As done previously, molecular geometries and vibrational modes were derived with DFT methods; for the enthalpies of formation more computationally intensive coupled cluster methods were necessary. For each species ΔfHo(298), So(298), and Cp in the form A + BT + CT2 + D/T + E/T2 with A, B, C, D, and E fitted constants are presented. These are combined with previously reported calculations for Al, Cr, Si, Ta, Al, Zr, Y, Yb, Gd, and Mn to build a compound database for metal hydroxides and oxyhydroxides. Sample calculations for applications where high temperature water vapor is encountered are shown. The majority of the database was generated from ab initio calculations; however, experiments were critical benchmarks for many of the species.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"85 ","pages":"Article 102707"},"PeriodicalIF":2.4,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S036459162400049X/pdfft?md5=c822b40ee24c24b010eeb802cf7a8066&pid=1-s2.0-S036459162400049X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141194538","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

Corrigendum to “Experimental study and thermochemical assessment of the reciprocal system Li+, K+//Cl-, CO32-” [Calphad 83 (2023) 102603] 对 "Li+、K+//Cl-、CO32- 对等体系的实验研究和热化学评估"[Calphad 83 (2023) 102603]的更正

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-06-01 DOI: 10.1016/j.calphad.2024.102696

Jia Qi, Elena Yazhenskikh, Mirko Ziegner, Xin Zhao, Guixuan Wu, Michael Müller, Dmitry Sergeev

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CALPHAD-based modeling of pressure-dependent Al, Cu and Li unary systems 基于 CALPHAD 的压力依赖性铝、铜和锂单元系统建模

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-05-23 DOI: 10.1016/j.calphad.2024.102692

Elizabeth Mathew , Rupesh Chafle , Benjamin Klusemann

{"title":"CALPHAD-based modeling of pressure-dependent Al, Cu and Li unary systems","authors":"Elizabeth Mathew , Rupesh Chafle , Benjamin Klusemann","doi":"10.1016/j.calphad.2024.102692","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102692","url":null,"abstract":"<div>The study presents a pressure-dependent CALPHAD-based model for assessment of the Al, Cu and Li unary systems, focusing on phase changes under varying pressures. By incorporating the Murnaghan equation of state and ab initio phonon calculations, the thermal properties for stable and metastable phases are accurately predicted. To ensure a comprehensive representation of the system's response to pressure changes; compressibility, volumetric thermal expansion coefficient as a function of temperature, the derivative of bulk modulus with pressure, and molar volume for the condensed phases are integrated in the framework. The model provides essential insights into pressure-induced transformation, aiding in the understanding of solid-state processing, such as high-pressure torsion and extrusion. The results from this work are in excellent agreement with the experimental literature and can be utilized to enhance phase predictions under non-equilibrium conditions.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"85 ","pages":"Article 102692"},"PeriodicalIF":2.4,"publicationDate":"2024-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0364591624000348/pdfft?md5=7f132cdca8847af29c337fd83f108a65&pid=1-s2.0-S0364591624000348-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141083994","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

Experimental determination and thermodynamic calculation of phase equilibria in the Sm-Fe-B ternary system Sm-Fe-B 三元体系相平衡的实验测定和热力学计算

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-05-21 DOI: 10.1016/j.calphad.2024.102706

W.F. Cheng , X.Y. Liu , C. Tan , Q.R. Yao , J. Wang , G.H. Rao , H.Y. Zhou

{"title":"Experimental determination and thermodynamic calculation of phase equilibria in the Sm-Fe-B ternary system","authors":"W.F. Cheng , X.Y. Liu , C. Tan , Q.R. Yao , J. Wang , G.H. Rao , H.Y. Zhou","doi":"10.1016/j.calphad.2024.102706","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102706","url":null,"abstract":"<div>The phase equilibria of the Sm-Fe-B ternary system at 873 K and 1073 K were experimentally investigated by equilibrated alloy method using scanning electron microscopy with energy dispersive spectroscopy (SEM-EDS) and X-ray diffraction (XRD). Four ternary intermetallic compounds, Sm2Fe14B with a Nd2Fe14B-type structure and space group P42/mnm, Sm17(Fe4B4)15 with a REl.1Fe4B4-type structure and space group P42/n, SmFeB4 with a YCrB4-type structure and space group Pbam and Sm5Fe2B6 with a Pr5Co2B6-type structure and space group <math><mi>R</mi><mover><mn>3</mn><mo>‾</mo></mover><mi>m</mi></math> , were confirmed by the SEM-EDS results and the XRD Rietveld refinements. The isothermal sections of this ternary system at 873 K and 1073 K were established. Furthermore, in the combination with the previous assessments of the Sm-Fe, Sm-B and Fe-B binary systems and the measured and reported experimental results, thermodynamic calculation of the Sm-Fe-B ternary system was performed using the CALPHAD method. The calculated isothermal sections at 873 K and 1073 K are in good agreement with the determined experimental results. Thermodynamic parameters of the Sm-Fe-B ternary system were obtained finally, which would provide a good basis for the development of a thermodynamic database of RE-Fe-B-based magnetic alloys.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"85 ","pages":"Article 102706"},"PeriodicalIF":2.4,"publicationDate":"2024-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141072640","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