Calphad-computer Coupling of Phase Diagrams and Thermochemistry最新文献

{"title":"Phase equilibria study and thermodynamic assessment of CaO–MgO–P2O5 system","authors":"Caisheng Guo ,&nbsp;Yuling Liu ,&nbsp;Jing Tan ,&nbsp;Yong Du ,&nbsp;Wei Chen ,&nbsp;Tengfei Deng","doi":"10.1016/j.calphad.2024.102711","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102711","url":null,"abstract":"<div><p>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,PO_7/2⁻²,PO_5/2)_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.</p></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}

{"title":"Thermodynamically informed graph for interpretable and extensible machine learning: Martensite start temperature prediction","authors":"Yong Li ,&nbsp;Chenchong Wang ,&nbsp;Yu Zhang ,&nbsp;Yuqi Zhang ,&nbsp;Lingyu Wang ,&nbsp;Yizhuang Li ,&nbsp;Wei Xu","doi":"10.1016/j.calphad.2024.102710","DOIUrl":"10.1016/j.calphad.2024.102710","url":null,"abstract":"<div><p>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 (M_s) 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 M_s 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 M_s temperature prediction from the trained graph neural networks for practical applications.</p></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}

{"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><p>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.</p></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}

{"title":"Summary report of CALPHAD L – Boston, USA, 2023","authors":"Yu Zhong,&nbsp;Wei Xiong,&nbsp;Gregory B. Olson","doi":"10.1016/j.calphad.2024.102686","DOIUrl":"10.1016/j.calphad.2024.102686","url":null,"abstract":"<div><p>THE CALPHAD L 2023 conference was held in Boston, MA, USA from June 25^th to 30^th, 2023. We have 176 attendees from 23 countries. The activities in CALPHAD L 2023 included 84 oral presentations, 138 student posters, and two software workshops. The topics covered during the conference were gathered in nine categories.</p></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"85 ","pages":"Article 102686"},"PeriodicalIF":2.4,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140203389","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}

{"title":"Compound database for gaseous metal hydroxides and oxyhydroxides","authors":"Charles W. Bauschlicher Jr ,&nbsp;Nathan S. Jacobson ,&nbsp;Cameron J. Bodenschatz","doi":"10.1016/j.calphad.2024.102707","DOIUrl":"10.1016/j.calphad.2024.102707","url":null,"abstract":"<div><p>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 Δ_fH^o(298), S^o(298), and C_p 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 <em>ab initio</em> calculations; however, experiments were critical benchmarks for many of the species.</p></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}

{"title":"Corrigendum to “Experimental study and thermochemical assessment of the reciprocal system Li+, K+//Cl-, CO32-” [Calphad 83 (2023) 102603]","authors":"Jia Qi,&nbsp;Elena Yazhenskikh,&nbsp;Mirko Ziegner,&nbsp;Xin Zhao,&nbsp;Guixuan Wu,&nbsp;Michael Müller,&nbsp;Dmitry Sergeev","doi":"10.1016/j.calphad.2024.102696","DOIUrl":"10.1016/j.calphad.2024.102696","url":null,"abstract":"","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"85 ","pages":"Article 102696"},"PeriodicalIF":2.4,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0364591624000385/pdfft?md5=dff4b6437edc347a05e4d3b9b22e3160&pid=1-s2.0-S0364591624000385-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141039770","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}

{"title":"CALPHAD-based modeling of pressure-dependent Al, Cu and Li unary systems","authors":"Elizabeth Mathew ,&nbsp;Rupesh Chafle ,&nbsp;Benjamin Klusemann","doi":"10.1016/j.calphad.2024.102692","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102692","url":null,"abstract":"<div><p>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.</p></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}

{"title":"Experimental determination and thermodynamic calculation of phase equilibria in the Sm-Fe-B ternary system","authors":"W.F. Cheng ,&nbsp;X.Y. Liu ,&nbsp;C. Tan ,&nbsp;Q.R. Yao ,&nbsp;J. Wang ,&nbsp;G.H. Rao ,&nbsp;H.Y. Zhou","doi":"10.1016/j.calphad.2024.102706","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102706","url":null,"abstract":"<div><p>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 RE_l.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 <span><math><mi>R</mi><mover><mn>3</mn><mo>‾</mo></mover><mi>m</mi></math></span> , 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.</p></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}

{"title":"Thermodynamic assessment of the CeH and CeNi5 H system","authors":"Peter Hannappel ,&nbsp;Ebert Alvares ,&nbsp;Felix Heubner ,&nbsp;Claudio Pistidda ,&nbsp;Paul Jerabek ,&nbsp;Thomas Weißgärber","doi":"10.1016/j.calphad.2024.102701","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102701","url":null,"abstract":"<div><p>Interstitial metal hydrides (MHs) have attracted considerable attention in the field of hydrogen technology, particularly in the context of storage and compression applications. Because of their minor hysteresis effects, good cyclability, activation simplicity, and high volumetric storage density, <span><math><msub><mrow><mi>LaNi</mi></mrow><mrow><mn>5</mn></mrow></msub></math></span>-based alloys are recognized as prominent candidates for hydrogen storage application. Additionally, the system’s thermodynamic and electrochemical properties can be modified to suit the requirements of a particular application by alloying specific substituents. To ascertain the thermodynamic effects of Ce addition within <span><math><msub><mrow><mi>LaNi</mi></mrow><mrow><mn>5</mn></mrow></msub></math></span>, in this work the Ce<img>H and <span><math><msub><mrow><mi>CeNi</mi></mrow><mrow><mn>5</mn></mrow></msub></math></span> <img><span><math><mi>H</mi></math></span> systems have been modeled with the CALPHAD method. For this reason, in this work, two different thermodynamic models have been developed and assessed using the same pressure-composition isotherms (PCIs) datasets obtained from literature and theoretical formation energies newly calculated employing periodic density functional theory (DFT). Direct comparison of the models against each other in terms of accuracy and physical plausibility revealed that extrapolation of thermodynamic properties to data-scarce regions is more reasonable with fewer model parameters and in agreement with other similar systems within the rare-earth (<span><math><mi>RE</mi></math></span>) metal-hydride class. In addition, the <span><math><msub><mrow><mi>CeNi</mi></mrow><mrow><mn>5</mn></mrow></msub></math></span> <img><span><math><mi>H</mi></math></span> system was investigated by assessing the <span><math><mrow><msub><mrow><mi>(Ce)(Ni)</mi></mrow><mrow><mn>5</mn></mrow></msub><msub><mrow><mrow><mo>(</mo><mi>V a,H</mi><mo>)</mo></mrow></mrow><mrow><mn>7</mn></mrow></msub></mrow></math></span> phase model, which could accurately predict hydrogen storage properties while being compatible with previously developed <span><math><msub><mrow><mi>LaNi</mi></mrow><mrow><mn>5</mn></mrow></msub></math></span> <img><span><math><mi>H</mi></math></span> models. Ultimately, the models developed in this study may be employed and extended to describe multi-component <span><math><mi>RE</mi></math></span> <img><span><math><mi>H</mi></math></span> systems and allow for thermodynamic computations that are highly desirable for accurate predictions of hydrogen absorption/desorption properties and degradation characteristics within the <span><math><msub><mrow><mi>(La,Ce)Ni</mi></mrow><mrow><mn>5</mn></mrow></msub></math></span> <img><span><math><mi>H</mi></math></span> metal hydride family.</p></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"85 ","pages":"Article 102701"},"PeriodicalIF":2.4,"publicationDate":"2024-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0364591624000439/pdfft?md5=ce2267f6c98eba933631c6dd4c599517&pid=1-s2.0-S0364591624000439-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141067126","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}

{"title":"Thermodynamic modeling of pressure-dependent phase diagram in alkali metals Li, Na and K","authors":"Ying Yang,&nbsp;He Peng,&nbsp;Zhipeng Pi,&nbsp;Fan Zhang","doi":"10.1016/j.calphad.2024.102704","DOIUrl":"https://doi.org/10.1016/j.calphad.2024.102704","url":null,"abstract":"<div><p>The high-pressure behavior of the alkali metals has attracted much attention in both experimental and theoretical aspects. This study is focused on the thermodynamic optimization of the temperature and pressure dependence of the molar volumes, the compressibility and phase diagrams of Li, Na and K according to the CALPHAD method. The pressure-temperature phase diagrams of lithium, sodium and potassium up to 50–100 GPa were calculated using the obtained thermodynamic parameters. The available experimental data, such as extremely low melting temperatures at high pressure, pressure-induced structural transitions between simple bcc and fcc crystals and the molar volume changes with the increasing pressure, were well reproduced in our calculations. The good agreements between our calculations and the experiments assessed in the literature indicated that our thermodynamic parameters are reasonable. Our thermodynamic calculations would assist to understand the phase transitions and structural properties of alkali metals at high pressure.</p></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"85 ","pages":"Article 102704"},"PeriodicalIF":2.4,"publicationDate":"2024-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141068095","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}