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

Thermodynamic data of a promising magnetic material MnCr2O4 and thermodynamic analysis of its application process 有前途的磁性材料 MnCr2O4 的热力学数据及其应用过程的热力学分析

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-08-30 DOI: 10.1016/j.calphad.2024.102728

Miao Liu , Hang Su , Kun Song , Rucheng Wang , Xinyue Li , Liwen Hu , Xuewei Lv , Yuntao Xin

{"title":"Thermodynamic data of a promising magnetic material MnCr2O4 and thermodynamic analysis of its application process","authors":"Miao Liu , Hang Su , Kun Song , Rucheng Wang , Xinyue Li , Liwen Hu , Xuewei Lv , Yuntao Xin","doi":"10.1016/j.calphad.2024.102728","DOIUrl":"10.1016/j.calphad.2024.102728","url":null,"abstract":"<div>MnCr2O4, known for its unique structure and properties, finds wide applications in catalysts, magnetic materials, electrode materials, and other fields. In this study, high-purity MnCr2O4 samples were synthesized via the liquid-phase combustion method and characterized. Thermodynamic data within the temperature range of 350–1350 K was predicted using NKR, and experimental thermodynamic data within the temperature ranges of 15–300 K and 623–1273 K were determined using a PPMS and drop calorimeter. Based on this data, the heat capacity as a function of temperature for MnCr2O4 was calculated: <math><mrow><msub><mi>C</mi><mi>p</mi></msub><mo>=</mo><mn>161.0157</mn><mo>+</mo><mn>0.01864</mn><mi>T</mi><mo>−</mo><mn>1589402.7435</mn><msup><mi>T</mi><mrow><mo>−</mo><mn>2</mn></mrow></msup><mrow><mo>(</mo><mrow><mi>J</mi><mo>/</mo><mtext>mol</mtext><mo>·</mo><mi>K</mi></mrow><mo>)</mo></mrow><mspace></mspace><mrow><mo>(</mo><mrow><mn>623</mn><mo>∼</mo><mn>1273</mn><mi>K</mi></mrow><mo>)</mo></mrow></mrow></math>, along with the enthalpy change, entropy change, and Gibbs energy change in the temperature range of 300∼1250 K. Thermodynamic analysis of the synthesis of MnCr2O4 in the field of materials and its treatment in metallurgy using experimental and computational results. This study addresses the thermodynamic knowledge gaps of MnCr2O4 and provides a valuable reference for its application in production practice.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102728"},"PeriodicalIF":1.9,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142099466","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

Charge-dependent CALPHAD analysis of defect chemistry and carrier concentration for space charge layers 空间电荷层缺陷化学和载流子浓度的电荷依赖性 CALPHAD 分析

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-08-29 DOI: 10.1016/j.calphad.2024.102726

Samuel Krimmel , Richard Otis , Jian Luo , Yu Zhong

{"title":"Charge-dependent CALPHAD analysis of defect chemistry and carrier concentration for space charge layers","authors":"Samuel Krimmel , Richard Otis , Jian Luo , Yu Zhong","doi":"10.1016/j.calphad.2024.102726","DOIUrl":"10.1016/j.calphad.2024.102726","url":null,"abstract":"<div>The development of conductive materials plays a crucial role in improving the efficiency of electrochemical processes. In polycrystalline materials, space charge layers (SCLs) adjacent to grain boundaries (GBs) often dictate charge transport behavior. This study explores relaxing the charge neutrality constraint in the CALculation of PHAse Diagrams (CALPHAD) approach as a new method to model the electrical conductivity effects of SCLs. A new charge-dependent defect chemistry analysis is applied to the wustite, magnetite, and hematite phases in the Fe–O binary system. Using pycalphad, charge-dependent results for the molar Gibbs energies, Brouwer diagrams, and charge carrier concentrations were determined for each phase at 1273K within the oxygen partial pressure stability ranges. With a negative charge of 0.16 × 10−19 C, the hematite and magnetite phases exhibit an increased charge carrier concentration. The opposite trend was observed for wustite. While further work is needed to quantify the electrical conductivity effects of the SCLs and GBs with this approach, it provides a robust thermodynamic foundation to rapidly develop and optimize conductive materials.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102726"},"PeriodicalIF":1.9,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142099465","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

Unveiling the thermodynamic landscape of liquid Ti–Al–Ni alloys through first-principles simulations 通过第一原理模拟揭示液态钛-铝-镍合金的热力学状况

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-08-22 DOI: 10.1016/j.calphad.2024.102727

Jiayin Li , Xinxin Li , Jin Wang , Jingyu Qin

{"title":"Unveiling the thermodynamic landscape of liquid Ti–Al–Ni alloys through first-principles simulations","authors":"Jiayin Li , Xinxin Li , Jin Wang , Jingyu Qin","doi":"10.1016/j.calphad.2024.102727","DOIUrl":"10.1016/j.calphad.2024.102727","url":null,"abstract":"<div>We conducted ab initio molecular dynamics simulations to systematically examine the composition-dependent thermodynamic properties and atomic-scale interactions in liquid Ti–Al–Ni alloys throughout the entire ternary phase space at 2033 K. The calculated enthalpies of mixing demonstrated exothermic tendencies, with a distinct minimum in the composition of Ti0.0Al0.50Ni0.50, indicating significant Al–Ni attractive interactions. Incorporating ternary interaction parameters into the Redlich-Kister-Muggianu equation enabled accurate modeling of the complex variations in mixing enthalpy. Analysis of partial pair correlation functions and structure factors revealed chemical and topological short-range ordering (SRO), as well as medium-range ordering, within the liquid alloy. Quantifying deviations from ideal configurational entropy clarifies the coupling between chemical SRO and topological SRO, significantly impacting the overall Gibbs energy of mixing. This comprehensive atomistic study provides insights into the thermodynamics of Ti–Al–Ni alloys, paving the way for tailoring their properties for high-performance applications.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"86 ","pages":"Article 102727"},"PeriodicalIF":1.9,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142041092","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

Experiment investigation and thermodynamic assessment of the ternary Ti–Mo-Hf system 三元钛-钼-铪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 : 2024-08-13 DOI: 10.1016/j.calphad.2024.102725

Guangcheng Xiao, Yuduo Wei, Yueyan Tian, Lideng Ye, Jifeng Yang, Kaige Wang, Zixuan Deng, Ligang Zhang, Libin Liu

{"title":"Experiment investigation and thermodynamic assessment of the ternary Ti–Mo-Hf system","authors":"Guangcheng Xiao, Yuduo Wei, Yueyan Tian, Lideng Ye, Jifeng Yang, Kaige Wang, Zixuan Deng, Ligang Zhang, Libin Liu","doi":"10.1016/j.calphad.2024.102725","DOIUrl":"10.1016/j.calphad.2024.102725","url":null,"abstract":"<div>Based on experimental data measured by scanning electron microscope (SEM), X-ray diffraction (XRD) and electron probe microanalysis (EPMA), isothermal sections of Ti–Mo-Hf system at 800 °C and 1000 °C were constructed. Four and three three-phase regions were derived in the isothermal sections at 800 and 1000 °C, respectively. In addition, a new ternary compound named τ was discovered. The maximum solubilities of the three elements, Ti, Mo and Hf in τ were measured at 800 °C and 1000 °C. At the same time, the solid solubilities of Ti in HfMo2_C15 and Mo in Hcp were also obtained. According to the measured experimental data, the Ti–Mo-Hf system was optimized using the CALPHAD (CALculation of PHAse Diagrams) method. The solution phases, liquid, Bcc and Hcp, were treated as substitutional solution, while the intermetallic compounds were modeled using sublattice models. HfMo2_C15 was treated as (Hf, Mo, Ti)1(Hf, Mo, Ti)2. The ternary phase τ was considered as a stoichiometric compound and its thermodynamic modeling was defined as (Ti)3(Mo)3(Hf)14. The calculated results showed good agreement with the experimental phase equilibrium data, leading to the derivation of a set of self-consistent thermodynamic parameters for the Ti–Mo-Hf system.</div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"86 ","pages":"Article 102725"},"PeriodicalIF":1.9,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141979061","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

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