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

英文中文

Experimental investigation and thermodynamic calculation of the B-Co-Ti ternary system B-Co-Ti三元体系的实验研究与热力学计算

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-03-17 DOI: 10.1016/j.calphad.2025.102819

Xuemei Ouyang , Quan wang , Fucheng Yin , Yuling Shi , Jingxian Hu

The phase equilibrium of the B-Co-Ti ternary system is important for the preparation and development of Co-containing TiB₂-based ceramics. To obtain the liquidus projection, 54 kinds of as-cast alloys were prepared via arc melting. The microstructures and solidification paths of the 54 kinds of alloys were analyzed by scanning electron microscopy, electron probe microanalysis, X-ray diffraction and differential scanning calorimetry. The results show that the proposed liquidus projection of the B-Co-Ti ternary system contains 15 primary precipitation regions: BCC, CoTi₂, CoTi, Co₂Ti, Co₃Ti, αCo, TiB, Ti₃B₄, TiB₂, (B), CoB, Co₂B, Co₃B, τ₁ and τ₂. Six E-type and nine U-type ternary invariant reactions are suggested on the basis of experimental data. The thermodynamic calculation of the B-Co-Ti ternary system was carried out, and a set of self-consistent thermodynamic parameters was obtained. The calculated liquidus projection and 800 °C isothermal sections are in good agreement with the experimental data.

B-Co-Ti 三元体系的相平衡对于制备和开发含 Co 的 TiB2 基陶瓷非常重要。为了获得液相投影，通过电弧熔炼制备了 54 种铸造合金。通过扫描电子显微镜、电子探针显微分析、X 射线衍射和差示扫描量热法分析了 54 种合金的微观结构和凝固路径。结果表明，B-Co-Ti 三元体系的液相投影包含 15 个主要析出区：BCC、CoTi2、CoTi、Co2Ti、Co3Ti、αCo、TiB、Ti3B4、TiB2、(B)、CoB、Co2B、Co3B、τ1 和 τ2。根据实验数据提出了六种 E 型和九种 U 型三元不变反应。对 B-Co-Ti 三元体系进行了热力学计算，得到了一组自洽的热力学参数。计算得到的液相投影和 800 °C 等温截面与实验数据十分吻合。

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引用次数: 0

Thermodynamic assessment of the sulfur and the nickel-sulfur systems 硫和镍-硫体系的热力学评价

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-03-16 DOI: 10.1016/j.calphad.2025.102821

Wenhao Ma , Julian Gebauer , Andreas Klaus Czerny , Maryam Rahimi Chegeni , Isabella Gallino , Ralf Busch , Hans Jürgen Seifert

The sulfur and the nickel-sulfur binary systems are important in many fields. In this work, the pure sulfur is remodeled within the framework of the third-generation database approach from 0 K to above the melting point. Likewise, a new thermodynamic dataset is developed for the nickel sulfur binary system. The new thermodynamic dataset provides a reliable description of all relevant intermetallic and non-stoichiometric phases. The supercooled liquid described using the two-state liquid model is considered more realistic. An assessment on the sulfur solubility in FCC nickel is also conducted in this work. The calculated phase diagram, thermodynamic and thermophysical data show good agreement with the literature.

硫和镍硫二元体系在许多领域都很重要。在这项工作中，纯硫在第三代数据库方法的框架内从0 K到熔点以上进行了重塑。同样地，我们开发了一个新的镍硫二元体系热力学数据集。新的热力学数据集提供了所有相关金属间相和非化学计量相的可靠描述。用两态液体模型描述过冷液体被认为更真实。本文还对FCC镍中硫的溶解度进行了评价。计算得到的相图、热力学和热物理数据与文献吻合较好。

引用次数: 0

Thermodynamic modeling of the Mg-Zn-Nd system and its application to solidification Mg-Zn-Nd体系的热力学建模及其在凝固中的应用

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-03-09 DOI: 10.1016/j.calphad.2025.102820

Chengyang Ma , Shao-Yang Wang , Weisen Zheng , Jingya Wang , Huarui Cao , Xiao-Gang Lu

The excellent thermal conductivity and mechanical properties of Mg-Zn-Nd alloys are closely linked to the formation of intermetallic compounds and the solubility in the αMg matrix after their formation. However, recent experimental findings on new ternary compounds highlight gaps in the understanding of the phase equilibrium relationships, which complicates design of advanced Mg-Zn-Nd alloys. To address this, all the experimental phase equilibrium data available in the literature were critically evaluated. Thermodynamic modeling of the Mg-Zn-Nd system was performed based on the selected reliable experimental data and updated binary thermodynamic descriptions. The seven ternary compounds (τ1 to τ6 and (Mg,Zn)₁₂Nd) in the Mg-Zn-Nd system were modeled using compound energy formalism (CEF), particularly considering the consistency between their homogeneity range and crystallographic sublattices. The thermodynamic model parameters optimized in this study satisfactorily reproduced the isothermal sections, isoplethal sections, and liquidus projections. Combined with the Scheil–Gulliver model, the solidification behavior of Mg-Zn-Nd alloys was predicted. The predicted results were consistent with the experimental data, further demonstrating the reliability and practical applicability of the thermodynamic description developed in this study.

Mg-Zn-Nd合金优异的导热性能和力学性能与金属间化合物的形成及其形成后在αMg基体中的溶解度密切相关。然而，最近对新三元化合物的实验发现突出了对相平衡关系的理解差距，这使得高级Mg-Zn-Nd合金的设计复杂化。为了解决这个问题，所有的实验相平衡数据在文献中得到了严格的评估。根据选取的可靠实验数据和更新的二元热力学描述，对Mg-Zn-Nd体系进行了热力学建模。采用复合能量形式（CEF）对Mg-Zn- nd体系中的7个三元化合物（τ1 ~ τ6和（Mg,Zn）12Nd）进行了建模，特别考虑了它们的均匀性范围和晶体亚晶格之间的一致性。本研究优化的热力学模型参数较好地再现了等温剖面、等密度剖面和液相投影。结合Scheil-Gulliver模型，预测了Mg-Zn-Nd合金的凝固行为。预测结果与实验数据吻合较好，进一步证明了本文所建立的热力学描述的可靠性和实用性。

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引用次数: 0

High throughput determination of diffusion coefficients and hardness using diffusion couple technique of γ-phase Fe-Ni-Cu alloys at 1000 °C γ相Fe-Ni-Cu合金1000℃时的高通量扩散系数和硬度测定

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-03-04 DOI: 10.1016/j.calphad.2025.102809

Susanta Kumar Nayak, Kaustubh N. Kulkarni

A high-throughput method was employed for γ-phase Fe-Ni-Cu alloy system. In this study solute and intrinsic diffusivities are determined from interdiffusion coefficients, alongside determining nano-indent hardness from diffusion couple experiments. This could be an important study to obtain various diffusivities and hardness-composition relationship with minimum experiments. Analysis of inter and intrinsic diffusion coefficients, along with thermodynamic factors, revealed significant diffusional interactions among the alloy elements. In addition, it has been shown that Cu is the slowest diffusing species, and the solute diffusivities alone cannot be used as criterion for determining the kinetics of alloying elements. The diffusion interactions in inter and intrinsic diffusion need not to be similar but interdiffusion coefficients are more convenient in practical uses. A high-throughput hardness-composition relations were developed, which illustrate the applicability of diffusion couples to enable high throughput determination of various properties as functions of compositions.

采用高通量法测定γ相Fe-Ni-Cu合金体系。在本研究中，溶质和本征扩散系数由扩散系数确定，并通过扩散偶实验确定纳米压痕硬度。这对于用最少的实验获得各种扩散系数和硬度-成分关系具有重要意义。内部扩散系数和本征扩散系数的分析，以及热力学因素，揭示了合金元素之间显著的扩散相互作用。此外，Cu是扩散最慢的一种，溶质扩散系数不能单独作为确定合金元素动力学的标准。内部扩散和本征扩散中的扩散相互作用不必相似，但在实际应用中使用间扩散系数更方便。建立了高通量硬度-成分关系，说明了扩散偶的适用性，可以高通量测定各种性能作为成分的函数。

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引用次数: 0

A new algorithm to optimize thermodynamic parameters: Application to the Ag-Pd and La-C systems 优化热力学参数的新算法：银-钯和喇-钴体系的应用

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-03-03 DOI: 10.1016/j.calphad.2025.102810

Xinyi Zhang , Liang Zhang , Taibai Fu , Jiangxing Wang , Bo Wang , Ziqing Xie , Yuling Liu , Yong Du

A new algorithm for optimizing thermodynamic parameters of binary systems is introduced. Unlike traditional algorithms that are commonly single-objective and need extensive manual testing, this algorithm constructs a multi-objective optimization for different types of experimental data. Then, by using weighted sum method, the multi-objective optimization problem is transformed into a single-objective optimization, which is solved by Barzilai-Borwein method. The key advantage of this algorithm is that no restrictions on the selection of initial values are needed. Finally, this algorithm is applied to optimize the thermodynamic parameters in the Ag-Pd and La-C systems. The experimental phase diagrams and thermodynamic properties in these two systems are satisfactorily reproduced by the present calculation.

介绍了一种优化二元系统热力学参数的新算法。与传统算法一般为单目标、需要大量人工测试不同，该算法针对不同类型的实验数据构建了多目标优化。然后，利用加权和法将多目标优化问题转化为单目标优化问题，用Barzilai-Borwein方法求解。该算法的主要优点是不需要对初始值的选择进行限制。最后，将该算法应用于Ag-Pd和La-C体系的热力学参数优化。计算结果较好地再现了这两种体系的实验相图和热力学性质。

引用次数: 0

Identifying independent components and internal process order parameters in nonequilibrium multicomponent nonstoichiometric compounds 鉴定非平衡多组分非计量化合物的独立组分和内部过程序参数

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-03-01 DOI: 10.1016/j.calphad.2025.102807

Yanzhou Ji , Yueze Tan , Long-Qing Chen

In CALPHAD-type thermodynamic databases, nonstoichiometric compounds are typically described by sublattice models where the sublattice site fractions represent the occupation probability of different atomic, ionic or defect species on different sublattices. Here, we develop a general procedure and corresponding linear algebra tools for converting the sublattice site fractions to a combination of independent component compositions and internal process order parameters describing the extent of internal atomic exchange, electronic redox and defect generation reactions. We apply them to a number of nonstoichiometric phases in thermodynamic databases and literature. The general procedure can be applied to constructing thermodynamic databases in terms of internal process order parameters for nonstoichiometric phases in multicomponent systems such as high-entropy oxides and alloys, which can be utilized to model their kinetics of nonequilibrium processes and microstructure evolution.

在calphad型热力学数据库中，非化学计量化合物通常由亚晶格模型描述，其中亚晶格位点分数代表不同原子、离子或缺陷物质在不同亚晶格上的占据概率。在这里，我们开发了一个通用程序和相应的线性代数工具，用于将亚晶格位点分数转换为独立成分组成和描述内部原子交换，电子氧化还原和缺陷生成反应程度的内部过程顺序参数的组合。我们将它们应用于热力学数据库和文献中的一些非化学计量相。一般程序可用于构建多组分系统（如高熵氧化物和合金）中非化学计量相的内部过程顺序参数热力学数据库，该数据库可用于模拟其非平衡过程动力学和微观结构演化。

引用次数: 0

Corrigendum to “Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives” [CALPHAD 82 (2023) 102580] “热力学及其预测和CALPHAD建模：回顾，最新技术和观点”的勘误表[CALPHAD 82 (2023) 102580]

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-03-01 DOI: 10.1016/j.calphad.2024.102775

Z.-K. Liu

引用次数: 0

DCal.app: A user-friendly tool for tracer and interdiffusion coefficient in FCC/BCC/HCP alloys DCal.app：用于计算 FCC/BCC/HCP 合金中示踪剂和相互扩散系数的用户友好型工具

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-03-01 DOI: 10.1016/j.calphad.2025.102811

Haiyu Luo, Wensheng Liu, Yunzhu Ma, Chaoping Liang

The Diffusion Coefficient Calculation software (DCal.app) is a free, user-friendly tool designed to investigate the atomic diffusivity and mobility of the most common alloy structures, like FCC, BCC, and HCP by pre- and post-processing the results of first-principles calculation. The software with intuitive graphical user interface (GUI) enables users to obtain tracer diffusion coefficients, interdiffusion coefficients, and mobility parameters for binary alloys. Additionally, DCal.app can generate the perfect structures of any supercell size, as well as the initial and final defect state structures for each diffusion path based on the analytical diffusion models. The software also provides a way to estimate the key factors in atomic diffusion behavior such as jump frequency, correlation factor, and vacancy concentration. This article offers a concise overview of the current version of DCal.app, including the underlying theory of atomic diffusion, the algorithm, and the various functions it incorporates. Four examples are provided to demonstrate each function in our software. The application of DCal.app optimizes resource efficiency in obtaining the kinetic properties, accelerating research in common alloys with precise mobility database.

扩散系数计算软件（DCal.app）是一个免费的，用户友好的工具，旨在通过对第一性原理计算结果的预处理和后处理，研究最常见的合金结构，如FCC， BCC和HCP的原子扩散率和迁移率。该软件具有直观的图形用户界面（GUI），使用户能够获得二元合金的示踪剂扩散系数、互扩散系数和迁移率参数。此外,DCal。App可以生成任意超级单体大小的完美结构，以及基于解析扩散模型的每条扩散路径的初始和最终缺陷状态结构。该软件还提供了一种方法来估计原子扩散行为的关键因素，如跳跃频率、相关因子和空位浓度。本文简要概述了DCal的当前版本。App，包括原子扩散的基本理论，算法，以及它所包含的各种功能。提供了四个示例来演示我们软件中的每个功能。DCal的应用。App优化了获得动力学性质的资源效率，通过精确的迁移率数据库加速了普通合金的研究。

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引用次数: 0

Experimental investigation and thermodynamic modeling of the Co-Ni-B system Co-Ni-B体系的实验研究与热力学建模

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-02-24 DOI: 10.1016/j.calphad.2025.102804

Hong Bo, Rui Cheng, Yanwei Han, Xudong Chen, Li-min Wang

As a ternary subsystem of the high-temperature bulk metallic glass system, the Co-Ni-B system was systematically studied through both experimentation and thermodynamic modeling. Using equilibrated alloys, the isothermal section at 1073 K was investigated via electron probe microanalyzer (EPMA) equipped with wavelength dispersive spectrometer (WDS) and x-ray diffraction (XRD). Differential scanning calorimetry (DSC) tests were also conducted to determine the phase transition temperatures. By combining the experimental data and first-principles calculation results from this work, the Co-Ni-B system was thermodynamically optimized with the CALculation of PHAse Diagram (CALPHAD) method. The calculated isothermal section, vertical section and liquidus projection accounted for the experimental data successfully. This study provides a foundation for establishing a multi-component thermodynamic database that includes Co-Ni-B and facilitates the design of novel high-temperature metallic glasses.

作为高温大块金属玻璃体系的三元分系统，通过实验和热力学建模对Co-Ni-B体系进行了系统的研究。利用电子探针显微分析仪（EPMA）、波长色散光谱仪（WDS）和x射线衍射仪（XRD）对平衡合金在1073 K时的等温截面进行了研究。差示扫描量热法（DSC）测试也进行了确定相变温度。结合实验数据和第一性原理计算结果，采用计算相图（CALPHAD）方法对Co-Ni-B体系进行了热力学优化。计算的等温剖面、垂直剖面和液相投影与实验数据吻合较好。本研究为建立包含钴-镍- b的多组分热力学数据库奠定了基础，为新型高温金属玻璃的设计提供了依据。

引用次数: 0

Experimental investigation and thermodynamic optimization of the Sc-Sb binary system Sc-Sb二元体系的实验研究与热力学优化

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-02-18 DOI: 10.1016/j.calphad.2025.102808

Mingzhong Yuan, Changrong Li, Cuiping Guo, Zhenmin Du

The phase relationships of the Sc-Sb binary system were experimentally investigated using the heat-treated alloys as well as the as-cast alloys by scanning electron microscopy with energy dispersive spectrometer (SEM-EDS), powder X-ray diffraction (XRD) and differential scanning calorimetry (DSC). Four stable intermetallic phases, Sc₂Sb, Sc₄Sb_2.52, Sc₅Sb₃ and ScSb, are confirmed to exist in the Sc-Sb binary system. The phases Sc₅Sb₃, Sc₄Sb_2.52 and ScSb solidify congruently while the phases Sc₂Sb is formed through the peritectic transformation. There are six invariant reactions in the Sc-Sb system. The liquid compositions of the four eutectic isothermal reactions are approximately 16.3 at.% Sb at 1188 °C for L → α-Sc + Sc₂Sb, 38.3 at.% Sb at 1548 °C for L → Sc₅Sb₃ + Sc₄Sb_2.52, 48.4 at.% Sb at 1442 °C for L → Sc₄Sb_2.52 + ScSb and 88.0 at.% Sb at 575 °C for L → ScSb + Rhom-Sb, and a peritectic isothermal reaction is about 23.2 at.% Sb at 1349 °C for L + Sc₅Sb₃ → Sc₂Sb. The liquid composition of the metatectic isothermal reaction β-Sc → α-Sc + L is 14.39 at.% Sb at 1263 °C. The solubilities of Sb in α-Sc are 3.8, 4.8 and 5.5 at.% Sb at 1000, 1100 and 1200 °C, respectively. According to the experimental heat capacity of the Sc₄Sb_2.52 compound, the Gibbs energy of this compound was firstly determined from 0 to 2000 K. Based on the presently obtained experimental data and the data from literatures, the Sc-Sb system was thermodynamically described and critically assessed by means of the CALPHAD approach. A self-consistent set of thermodynamic parameters was obtained. The calculated results show good agreement with the experimental data.

采用扫描电镜能谱仪（SEM-EDS）、粉末x射线衍射仪（XRD）和差示扫描量热仪（DSC）对热处理合金和铸态合金的Sc-Sb二元体系的相关系进行了实验研究。在Sc-Sb二元体系中发现了4个稳定的金属间相Sc2Sb、Sc4Sb2.52、Sc5Sb3和ScSb。Sc5Sb3、Sc4Sb2.52和ScSb相一致凝固，Sc2Sb相通过包晶转变形成。Sc-Sb体系中有6个不变反应。四个共晶等温反应的液体组成约为16.3 at。L→α-Sc + Sc2Sb，在1188℃时为% Sb， 38.3 at。L→Sc5Sb3 + Sc4Sb2.52, 48.4 at。L→Sc4Sb2.52 + ScSb在1442℃和88.0℃。在575℃下，L→ScSb + rhomb -Sb为% Sb，包晶等温反应温度约为23.2 at。L + Sc5Sb3→Sc2Sb在1349°C。变晶等温反应β-Sc→α-Sc + L的液相组成为14.39 at。% Sb在1263°C。Sb在α-Sc中的溶解度分别为3.8、4.8和5.5 at。% Sb分别在1000、1100和1200℃下。根据Sc4Sb2.52化合物的实验热容，首先确定了该化合物的吉布斯能为0 ~ 2000 K。在现有实验数据和文献资料的基础上，利用CALPHAD方法对Sc-Sb体系进行了热力学描述和批判性评价。得到了一组自洽的热力学参数。计算结果与实验数据吻合较好。

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