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

英文中文

Thermodynamic assessment of the Eu-Rh system by the combination of ab-initio calculations and CALPHAD approach 结合模拟计算和 CALPHAD 方法对 Eu-Rh 系统进行热力学评估

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-01-31 DOI: 10.1016/j.calphad.2025.102805

H. Bouchta , A. Bendarma , D.O. Poletaev , M.A. Boukideur , S. Kardellass , N. Selhaoui , L. Rabhi , M. Idbenali

In this work, a standard enthalpies of formation for metal compounds within the Eu-Rh system were determined using first-principles calculations within the framework of density functional theory (DFT). The system analysis was carried out by employing thermodynamic data and phase diagram information sourced from literature, and a CALPHAD-type optimization and Thermo-Calc software.

The Eu-Rh phase diagram includes four intermetallic compounds:

{Eu}_{9} Rh, {Eu}_{3} Rh, {Eu}_{5} Rh and Eu {Rh}_{2 .}

All phases present a stoichiometry, except the

Eu {Rh}_{2},

which has a homogeneity range and was modeled using a two-sublattice model with substitution in each sublattice.

To describe the additional term of the Gibbs energy (

{}^{ex}G)

for the liquid phase and the solid solution within the Eu-Rh system, a solution model has been used. The liquid phase was characterized using the linear dependence of the Redlich-Kister model. The individual Gibbs energies include temperature-dependent contributions for all compounds. A comparative analysis shows a good agreement between the enthalpies of formation calculated in this study using the VASP method and current literature data. Finally, a set of self-consistent thermodynamic parameters for the Eu-Rh system was derived.

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引用次数: 0

Experimental phase diagram study of the Ni-rich part of the Ni–Cr–Mo ternary system

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-01-30 DOI: 10.1016/j.calphad.2025.102802

Ryota Nagashima, Masao Takeyama

Experimental studies were conducted to investigate the phase equilibria of the Ni-rich portion of the Ni–Cr–Mo ternary system using scanning electron microscopy and electron probe microanalysis of heat-treated alloys. Experimental isothermal sections involving L-liquid, γ-Ni, P-NiCrMo, NiMo, Ni₃Mo, and Ni₂(Cr, Mo)-oP6 phases were constructed at temperatures below 1573 K. Two distinct liquid phase regions with varying compositions were observed at 1573 K, indicating a phase separation of the liquid phase (L → L₁ + L₂). This can result in the presence of two ternary eutectic reactions: L₁ → γ + P + NiMo and L₂ → γ + σ + P. The Ni₂Cr phase in the binary system was stabilized by substituted Cr by Mo at temperatures above 200 K. The Ni₂(Cr, Mo)-oP6 single-phase region existed as an island around the composition of Ni–9Cr–24Mo (at.%) at 1073 K. The experimentally identified γ + oP6 + Ni₃Mo and γ + P + oP6 regions suggest that the oP6 phase is formed by a ternary peritectoid reaction (γ + P + Ni₃Mo → oP6). Based on these results, the reaction pathways related to the liquid and oP6 phases in the Ni–Cr–Mo ternary system were modified.

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引用次数: 0

Experimental investigation and thermodynamic optimization of the Ni–Ta–Ti system

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-01-29 DOI: 10.1016/j.calphad.2025.102803

Kai Liang, Linna Shen, Cuiping Guo, Changrong Li, Zhenmin Du

The liquidus surface projection of the Ni–Ta–Ti system was constructed in this work. Thirty-seven as-cast alloys were characterized using scanning electron microscope equipped with energy dispersive spectrometer (SEM/EDS) and X-ray diffraction (XRD) methods to analyze the primary phases and solidification paths of alloys. Ten primary solidification regions of bcc(Ta,Ti), fcc(Ni), NiTi, NiTi₂, NiTa₂, Ni₂Ta, Ni₃Ta, Ni₃Ti, μ and τ were determined. The crystal structure of the intermetallic phase τ was identified as the Ni₃Sn type with space group P6₃/mmc. Moreover, the thermodynamic parameters of the Ni–Ta–Ti system were optimized via the CALculation of PHAse Diagram (CALPHAD) method based on the available experimental data. In this work, NiTi₂, Ni₃Ti, NiTa₂, Ni₂Ta, Ni₃Ta and τ were modelled by two-sublattice model (Ni,Ta,Ti)_m(Ni,Ta,Ti)_n. A four-sublattice model (Ni,Ta,Ti)₁(Ta,Ti)₄(Ni,Ta,Ti)₂(Ni,Ta,Ti)₆ was adopted to describe μ. The calculated liquidus surface projection and isothermal sections with the obtained thermodynamic parameters were consistent with the experimental data.

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引用次数: 0

User-friendly and robust Calphad optimizations using Calphad Optimizer in FactSage 使用FactSage中的Calphad优化器，实现用户友好且强大的Calphad优化功能

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-01-29 DOI: 10.1016/j.calphad.2025.102800

B. Reis , F. Tang , P. Keuter, M. to Baben

The Calphad Optimizer available since FactSage 8.2 is presented. It contains both a user-friendly graphical interface, as well as input and output files that are easily readable by humans and machines. For a number of typical experiments (liquidus and solidus temperatures, two-phase equilibria, heat of mixing, heat of reaction, enthalpy increment) tailored recipes exist to enable beginners and non-specialists the input of the relevant data. For many other experimental data, user-defined experiments can also be created. Two different optimizers are currently implemented. While running the optimization, the user is presented with graphs showing the convergence progress, both globally (error sum vs. iteration), as well as for each experiment (comparison between experimental and calculated data) and for each optimization parameter (error sum vs. parameter value). As a first post-processing option, phase formation maps can be calculated.

In the latest version of the Calphad Optimizer, available since FactSage 8.3, the error sum is calculated primarily based on Gibbs energy differences, not the raw experimental data. The details of the implementation are described. Using the Pb-Sn and Cr-Ni systems as examples, we show how the change in the error sum calculation increases robustness and speed of the optimization, making one-shot Calphad database optimizations possible.

介绍自 FactSage 8.2 开始使用的 Calphad 优化器。它既有用户友好的图形界面，也有人机易读的输入和输出文件。对于一些典型的实验（液相和固相温度、两相平衡、混合热、反应热、焓增量），有专门的配方供初学者和非专业人员输入相关数据。对于许多其他实验数据，也可以创建用户自定义实验。目前有两种不同的优化器。在运行优化过程中，用户可以看到收敛进度图，包括全局收敛进度图（误差总和与迭代次数的关系）、每个实验收敛进度图（实验数据与计算数据的比较）以及每个优化参数收敛进度图（误差总和与参数值的关系）。作为第一个后处理选项，可以计算相位形成图。在 FactSage 8.3 开始使用的最新版 Calphad 优化器中，误差和的计算主要基于吉布斯能量差，而不是原始实验数据。本报告介绍了实施的细节。我们以铅-锑和铬-镍体系为例，展示了误差和计算方法的改变如何提高了优化的稳健性和速度，使 Calphad 数据库的一次优化成为可能。

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引用次数: 0

Thermodynamic modeling of the KCl-LiCl-NaCl-UCl3 system for molten salt electrolysis and reprocessing of spent nuclear fuel 用于熔盐电解和乏核燃料后处理的 KCl-LiCl-NaCl-UCl3 系统的热力学建模

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-01-24 DOI: 10.1016/j.calphad.2025.102801

Soumya Sridar , Liangyan Hao , Thomas Kirtley , Ethan Schneider , Toni Karlsson , Guy L. Fredrickson , Elizabeth Sooby , Wei Xiong

Sodium-cooled fast reactors utilize metallic fuels that include bond-sodium within the fuel element. Molten salt electrolysis at 773 K with eutectic KCl-LiCl mixed with UCl₃ as an electrolyte can recover the actinides from spent fuel. The critical factor affecting the useful life of the electrolyte is the increase in liquidus temperature from the accumulation of lanthanides, actinides, and sodium. Therefore, thermodynamic modeling of the KCl-LiCl-NaCl-UCl₃ system was carried out by considering experimental data from the present work and literature as input. The liquidus and solidus temperatures for the two ternary systems, KCl-NaCl-UCl₃ and LiCl-NaCl-UCl_3, were determined using differential scanning calorimetry. The thermodynamic parameters for pure UCl₃ were optimized for liquid and solid states over a wide temperature range. Several constituent binary (AkCl-UCl₃; Ak: K, Li, Na) and ternary (KCl-LiCl-UCl₃, KCl-NaCl-UCl₃ and LiCl-NaCl-UCl₃) systems were assessed or reassessed in this work. A new intermediate phase (K₃UCl₆) was included in the reassessment for the KCl-UCl₃ system. There is good agreement between the experimental and calculated thermochemical and phase diagram data for all the systems optimized in the present work. This work is beneficial to determine the effect of NaCl on the liquidus temperature and other thermodynamic properties of KCl-LiCl electrolyte mixed with UCl₃ for improving the efficiency of molten salt electrolysis.

钠冷快堆使用的金属燃料包括燃料元件中的键-钠。在 773 K 温度下进行熔盐电解，使用 KCl-LiCl 与 UCl3 混合的共晶作为电解质，可以从乏燃料中回收锕系元素。影响电解质使用寿命的关键因素是镧系元素、锕系元素和钠的积累导致液相温度升高。因此，通过考虑本研究和文献中的实验数据作为输入，对 KCl-LiCl-NaCl-UCl3 系统进行了热力学建模。采用差示扫描量热法测定了 KCl-NaCl-UCl3 和 LiCl-NaCl-UCl3 这两个三元体系的液相和固相温度。纯 UCl3 的热力学参数在很宽的温度范围内对液态和固态进行了优化。这项工作评估或重新评估了几种二元（AkCl-UCl3；Ak：K、Li、Na）和三元（KCl-LiCl-UCl3、KCl-NaCl-UCl3 和 LiCl-NaCl-UCl3）体系。在对 KCl-UCl3 体系的重新评估中加入了一个新的中间相（K3UCl6）。本研究中优化的所有体系的实验和计算的热化学和相图数据都非常一致。这项工作有利于确定 NaCl 对混合了 UCl3 的 KCl-LiCl 电解质的液相温度和其他热力学性质的影响，从而提高熔盐电解的效率。

{"title":"Thermodynamic modeling of the KCl-LiCl-NaCl-UCl3 system for molten salt electrolysis and reprocessing of spent nuclear fuel","authors":"Soumya Sridar , Liangyan Hao , Thomas Kirtley , Ethan Schneider , Toni Karlsson , Guy L. Fredrickson , Elizabeth Sooby , Wei Xiong","doi":"10.1016/j.calphad.2025.102801","DOIUrl":"10.1016/j.calphad.2025.102801","url":null,"abstract":"<div><div>Sodium-cooled fast reactors utilize metallic fuels that include bond-sodium within the fuel element. Molten salt electrolysis at 773 K with eutectic KCl-LiCl mixed with UCl<sub>3</sub> as an electrolyte can recover the actinides from spent fuel. The critical factor affecting the useful life of the electrolyte is the increase in liquidus temperature from the accumulation of lanthanides, actinides, and sodium. Therefore, thermodynamic modeling of the KCl-LiCl-NaCl-UCl<sub>3</sub> system was carried out by considering experimental data from the present work and literature as input. The liquidus and solidus temperatures for the two ternary systems, KCl-NaCl-UCl<sub>3</sub> and LiCl-NaCl-UCl<sub>3,</sub> were determined using differential scanning calorimetry. The thermodynamic parameters for pure UCl<sub>3</sub> were optimized for liquid and solid states over a wide temperature range. Several constituent binary (AkCl-UCl<sub>3</sub>; Ak: K, Li, Na) and ternary (KCl-LiCl-UCl<sub>3</sub>, KCl-NaCl-UCl<sub>3</sub> and LiCl-NaCl-UCl<sub>3</sub>) systems were assessed or reassessed in this work. A new intermediate phase (K<sub>3</sub>UCl<sub>6</sub>) was included in the reassessment for the KCl-UCl<sub>3</sub> system. There is good agreement between the experimental and calculated thermochemical and phase diagram data for all the systems optimized in the present work. This work is beneficial to determine the effect of NaCl on the liquidus temperature and other thermodynamic properties of KCl-LiCl electrolyte mixed with UCl<sub>3</sub> for improving the efficiency of molten salt electrolysis.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"88 ","pages":"Article 102801"},"PeriodicalIF":1.9,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143181079","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

Thermal conductivity calculation of Fe-Al-Ni alloys by CALPHAD method

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-01-24 DOI: 10.1016/j.calphad.2025.102799

Xi Li , Minsi Liao , Chong Chen , Cong Zhang , Shizhong Wei

The Fe-Al-Ni alloys are widely used in the thermal management systems of electronic devices and the production of electromagnetic components because of their high heat dissipation characteristics. In this work, the thermal conductivity of the Fe-Al-Ni system was evaluated by means of CALPHAD (CALculation of PHAse Diagrams) method. The thermal conductivity of solid solutions was described using Redlich-Kister interaction parameters. For alloys in a two-phase region, an interface thermal resistance parameter was introduced into the model to account for the impedance of interfaces on heat transfer. The corresponding parameters for the pure element, binary and ternary systems were optimized, which enables the modeling exhibit good consistency with the experimental data. This work is helpful for predicting the thermal conductivity of Fe-Al-Ni alloys system during the industrial production process and provide key thermophysical properties for microstructure and processing simulations.

引用次数: 0

High-throughput determination of interdiffusivities and atomic mobilities in Fcc Co-Ni-V alloys

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-01-04 DOI: 10.1016/j.calphad.2024.102796

Qian Li , Yuling Liu , Huixin Liu , Hong Ke , Jinyao Fan , Xiangyang Yin , Yong Du

Accurate diffusion kinetics of Co-Ni-V medium entropy alloys can guide alloy composition and process design, facilitating further exploration of their performance potential. Totally twelve diffusion couples close to the Co-Ni binary side were assembled, and their composition profiles were measured by EPMA to determine the diffusivity of Fcc Co-Ni-V alloys at 1273, 1373 and 1473 K. The interdiffusivities along the whole composition profiles and the atomic mobilities of Fcc Co-Ni-V alloys were evaluated by the numerical inverse approach incorporated in CALTPP program (CALculation of ThermoPhysical Properties). The obtained interdiffusivities were further compared with those calculated by the Matano-Kirkaldy method, which can accurately determine the diffusivities at the intersection compositions of two diffusion paths. Meanwhile, the model-predicted composition profiles and diffusion paths of Co-Ni-V alloys show good agreements with the experimental ones, validating the accuracy of the presently obtained atomic mobilities. Furthermore, the presently assessed atomic mobility parameters coupled with thermodynamic description of Fcc Co-Ni-V alloys were applied in calculating interdiffusivities, activation energies and frequency factors.

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引用次数: 0

Computational-thermodynamics-based martensite-start temperature models

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-01-03 DOI: 10.1016/j.calphad.2024.102776

Matthew Frichtl , Sreeramamurthy Ankem

Thermodynamic models for the austenite-to-martensite phase transformation in steels were developed using the CALculation of PHase Diagrams (CALPHAD) modeling method. Previous modeling efforts from early empirical to more modern machine-learning (ML) models are reviewed and compared with the CALPHAD approach. An open-source, multicomponent thermodynamic database for steels was developed and used for the martensite model is made available for public use and collaboration. CALPHAD-based models for lath, plate, and epsilon martensite, including the effects of prior-austenite grain size, were developed using experimental data for binary and ternary iron alloys. A Gaussian process classification ML model was developed to predict the type of martensite that will form given a steel composition and martensite-start temperature (

M_{s}

) because this information is not always reported with the experimental measurements. The lath and plate models extend previous work using updated thermodynamic assessments and the open-source database while the epsilon model is made available for the first time. The accuracy of each model was also assessed and found to be reasonable compared to the expected experimental error associated with

M_{s}

measurements.

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引用次数: 0

Third generation Calphad: Thermodynamic assessment of the Ni-Ga system with physics-based models 第三代 Calphad：利用物理模型对镍镓系统进行热力学评估

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-01-03 DOI: 10.1016/j.calphad.2024.102797

Liangyan Hao , Chen Shen , Nuno M. Fortunato , Hongbing Zhang , Wei Xiong

Prediction of phase equilibria, phase stability, and thermodynamic properties is crucial in materials science. The second generation Calphad (CALculation of PHAse Diagrams) method faces challenges at low temperatures and in magnetic property predictions. To address these issues, the third generation Calphad is being developed, but its application has been limited primarily to unary systems, i.e., pure elements. Here we show the successful optimization of the Ni-Ga system, characterized by low melting point of Ga, magnetism of Ni, and ordered phases, using third generation thermodynamic models. We calculated the magnetic properties of fcc and bcc solution phases using Density Functional Theory (DFT) and fitted them with an improved magnetic model. Ordered phases were described using a four-sublattice model. The resulting parameters accurately reproduce experimental phase diagrams and thermochemical properties. This study demonstrates the successful application of the Equal Entropy Criteria (EEC) in a system where the constituent elements show quite different melting points. This work establishes a foundation for applying third generation Calphad to complex alloy systems, potentially enhancing the accuracy of material design and thus accelerating new materials development.

相平衡、相稳定性和热力学性质的预测在材料科学中至关重要。第二代 Calphad（CALculation of PHAse Diagrams）方法在低温和磁性预测方面面临挑战。为了解决这些问题，第三代 Calphad 正在开发中，但其应用主要局限于单元系统，即纯元素。在这里，我们展示了利用第三代热力学模型对镍镓体系的成功优化，该体系的特点是镓的低熔点、镍的磁性和有序相。我们使用密度泛函理论（DFT）计算了 fcc 和 bcc 溶液相的磁性，并用改进的磁性模型对其进行了拟合。有序相使用四子晶格模型进行描述。所得参数准确地再现了实验相图和热化学性质。这项研究证明了等熵标准（EEC）在组成元素熔点迥异的体系中的成功应用。这项工作为将第三代 Calphad 应用于复杂合金体系奠定了基础，有可能提高材料设计的准确性，从而加速新材料的开发。

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引用次数: 0

Thermodynamic modeling of multicomponent MX phases (M= Nb,Ti,V; X=C,N) in steel

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-01-02 DOI: 10.1016/j.calphad.2024.102795

Aurélie Jacob , Evelyn Sobotka , Erwin Povoden-Karadeniz

The microstructure and properties of micro-alloyed steels are controlled by small concentrations of the elements Nb, Ti, V. In combination to C and N they form so-called FCC-structured carbonitride phase, producing a miscibility gap with FCC-Fe. In the present work, we review and assessed the available thermodynamic modeling of the MX phases in the framework of applied Calphad to computational thermodynamics and kinetics. Within this work, it was found that binary alloy system such as Fe-Nb, Nb-C and Nb-N as well as ternary M-(C,N) (M standing for metal) needed to be re-optimized in order to get accurate descriptions for multicomponent extensions with relevance for simulations in micro-alloyed steels. The reassessed description is edited in an open-source multi-component thermodynamic database (mc_fe_MX) and used to calculate physical interfacial energy which can be used for predictive precipitation simulation.

引用次数: 0

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