Calphad-computer Coupling of Phase Diagrams and Thermochemistry最新文献_第5页

Implementation of an extensible property modeling framework in ESPEI with applications to molar volume and elastic stiffness models 在 ESPEI 中实施可扩展的属性建模框架，并应用于摩尔体积和弹性刚度模型

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-07-26 DOI: 10.1016/j.calphad.2024.102720

Brandon Bocklund, Aurélien Perron, Joseph T. McKeown, Kaila M. Bertsch

{"title":"Implementation of an extensible property modeling framework in ESPEI with applications to molar volume and elastic stiffness models","authors":"Brandon Bocklund, Aurélien Perron, Joseph T. McKeown, Kaila M. Bertsch","doi":"10.1016/j.calphad.2024.102720","DOIUrl":"10.1016/j.calphad.2024.102720","url":null,"abstract":"<div>Property models are becoming more widely adopted by commercial Calphad databases, but they are not nearly as common in non-commercial or traditional academic Calphad databases. A primary driver is that user-friendly Calphad modeling tools that support property models are not widely available. Here we present new property modeling capabilities that have been implemented in ESPEI (the Extensible, Self-optimizing Phase Equilibrium Infrastructure). These capabilities include both generating property model parameters from data and improvements to the algorithmic selection of the most appropriate model from a series of candidates. Two illustrative examples are given that use ESPEI to fit different property models. First, we generate molar volume model parameters for Group IV, V, and VI refractory BCC alloys based on the model by Lu et al. (2005). Second, we demonstrate the extensibility of ESPEI’s property modeling capabilities by implementing a custom PyCalphad model for BCC elastic stiffness parameters to generate and compare parameters to the ones assessed by Marker et al. (2018) using the same data. Property models generated by ESPEI can be used in PyCalphad or further optimized with uncertainty quantification using ESPEI.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"86 ","pages":"Article 102720"},"PeriodicalIF":1.9,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141952880","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

An integrated modeling framework with open architecture for phase field simulation of multi-component alloys 用于多组分合金相场模拟的开放式集成建模框架

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-07-22 DOI: 10.1016/j.calphad.2024.102723

Kamalnath Kadirvel , Duchao Lv , Weisheng Cao , Shuanglin Chen , Fan Zhang , Yunzhi Wang , Jaimie Tiley , Xuxiao Li , Wenda Tan

引用次数: 0

Experimental investigation and thermodynamic assessment of the Ni–Zr–Y ternary system Ni-Zr-Y 三元体系的实验研究和热力学评估

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-07-16 DOI: 10.1016/j.calphad.2024.102724

Yufei Wang , Biao Hu , Yuchao Shi , Rui Zuo , Yuling Liu , Xinyue Lan , Yong Du

{"title":"Experimental investigation and thermodynamic assessment of the Ni–Zr–Y ternary system","authors":"Yufei Wang , Biao Hu , Yuchao Shi , Rui Zuo , Yuling Liu , Xinyue Lan , Yong Du","doi":"10.1016/j.calphad.2024.102724","DOIUrl":"10.1016/j.calphad.2024.102724","url":null,"abstract":"<div>Through the integration of experimental investigations and thermodynamic modeling, a thorough exploration of the phase equilibria in the Ni–Zr–Y ternary system was undertaken. Twenty-six ternary alloys were meticulously prepared to study the isothermal sections at 500 and 700 °C, employing techniques such as X-ray diffraction (XRD) and scanning electron microscopy coupled with energy dispersive X-ray spectroscopy (SEM/EDS). The solubilities of Zr in the Ni–Y binary compounds and Y in the Ni–Zr binary compounds were measured. A ternary compound named τ (Ni2(Y, Zr)) was confirmed at 700 °C. Utilizing thermodynamic parameters of three binary systems and available experimental phase equilibria data from literature and this work, a thermodynamic assessment of the Ni–Zr–Y system was conducted using the CALPHAD (CALculation of PHAse Diagrams) approach. A set of thermodynamic parameters was obtained and the isothermal sections at 500, 597 and 700 °C were calculated, and the calculated results demonstrated a strong agreement with experimental data. The liquidus projection and reaction scheme of the Ni–Zr–Y system was predicted. This work can be used as a basis for the multicomponent thermodynamic database of Ni-based alloys.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"86 ","pages":"Article 102724"},"PeriodicalIF":1.9,"publicationDate":"2024-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141629971","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 behavior of CrF2 corrosion product in the molten LiF-ThF4 salt system 熔融 LiF-ThF4 盐体系中 CrF2 腐蚀产物的热力学行为

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-06-29 DOI: 10.1016/j.calphad.2024.102722

T. Dumaire , O. Walter , O. Beneš , J.-C. Griveau , E. Colineau , R.J.M. Konings , A.L. Smith

{"title":"Thermodynamic behavior of CrF2 corrosion product in the molten LiF-ThF4 salt system","authors":"T. Dumaire , O. Walter , O. Beneš , J.-C. Griveau , E. Colineau , R.J.M. Konings , A.L. Smith","doi":"10.1016/j.calphad.2024.102722","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102722","url":null,"abstract":"<div>This work examines the thermochemistry of the chromium difluoride CrF<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> corrosion product in the molten <figure><img></figure> fuel salt system. Through a combination of experimental investigations and thermodynamic modeling assessment, the study elucidates the thermodynamic properties, phase diagram equilibria, and overall thermodynamic behavior of CrF2 corrosion product, following dissolution from a structural material to the molten salt fuel environment. In this work, two different synthesis methods were developed for pure CrF2, further allowing to experimentally measure the phase equilibria in the <figure><img></figure> , <figure><img></figure> , and <figure><img></figure> systems. Then, thermodynamic models were developed using the CALPHAD method based on the quasichemical model in the quadruplet approximation.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"86 ","pages":"Article 102722"},"PeriodicalIF":1.9,"publicationDate":"2024-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0364591624000646/pdfft?md5=c3d28cfcb6cc65705cf32daf2d1f67c3&pid=1-s2.0-S0364591624000646-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141479676","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 study of isothermal sections of the ZrO2–HfO2–Eu2O3 ternary diagram at 1500 °С and 1700 °С ZrO2-HfO2-Eu2O3 三元图在 1500 °С 和 1700 °С 等温段的实验研究

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-06-26 DOI: 10.1016/j.calphad.2024.102721

Yu.V Yurchenko, O.A Kornienko, O.I. Olifan, A.V. Sameliuk, S.V. Yushkevych, M.V. Zamula

{"title":"Experimental study of isothermal sections of the ZrO2–HfO2–Eu2O3 ternary diagram at 1500 °С and 1700 °С","authors":"Yu.V Yurchenko, O.A Kornienko, O.I. Olifan, A.V. Sameliuk, S.V. Yushkevych, M.V. Zamula","doi":"10.1016/j.calphad.2024.102721","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102721","url":null,"abstract":"<div>In the present work the phase equilibria in a system of zirconium and hafnium dioxides and europium sesquioxide have been studied. The study was conducted at temperatures of 1700 °С and 1500 °С. Based on the results, isothermal sections at these temperatures were constructed. It was found that in the ZrО2–HfO2–Eu2O3 ternary system at temperatures of 1700 °С and 1500 °С solid solutions are formed on a monoclinic (M, space group P21/C) modification of HfO2, a tetragonal (T, space group P42/nmc) modification of ZrO2, cubic solid solutions ZrO2 (HfO2) with a fluorite structure (F, space group Fm3m), C-type cubic solid solutions of Eu2O3 (space group Ia-3), solid solutions based on the monoclinic modification (B, space group C2/m) of Eu2O3, as well as an ordered phase with a pyrochlore structure of Eu2Zr2O7 (Eu2Hf2O7) (Py, space group Fd-3m). The phase boundaries and the unit cell parameters of the formed phases were determined. The studied isothermal sections of the ZrО2–HfO2–Eu2O3 system are characterized by the formation of continuous series of cubic solid solutions based on the phase with a pyrochlore structure. The formation of new phases in the ZrО2–HfO2–Eu2O3 system at 1700 °С and 1500 °С was not observed.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"86 ","pages":"Article 102721"},"PeriodicalIF":1.9,"publicationDate":"2024-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0364591624000634/pdfft?md5=f9ca13748ef60e9bbceea4c2015eff18&pid=1-s2.0-S0364591624000634-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141479677","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

Phase equilibria of binary Ag–Se and ternary Ag–Pb–Se systems 二元银-锡和三元银-铅-锡体系的相平衡

IF 2.4 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-06-14 DOI: 10.1016/j.calphad.2024.102709

Yohanes Hutabalian , Sinn-wen Chen , Wojciech Gierlotka

引用次数: 0

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}

引用次数: 0

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