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

Thermodynamic assessment of the Ni-Co-Ru system and diffusion study of its fcc phase Ni-Co-Ru体系的热力学评价及其fcc相的扩散研究

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2026-03-01 Epub Date: 2025-12-11 DOI: 10.1016/j.calphad.2025.102908

Zhongwen Shi , Wei Liu , Genfeng Shang , Xiao-Gang Lu

In the present work, the enthalpies of mixing and the magnetic moments of the solid solutions in the Ni-Ru and Co-Ru systems were determined by first-principles calculations based on density functional theory (DFT). The phase relationships of the Ni-Co-Ru and its binary subsystems were determined by equilibrated alloys and diffusion couples. Based on the available data, a thermodynamic assessment of the Ni-Co-Ru system was performed using the CALPHAD method. The thermodynamic description reproduces the phase diagram data well. Subsequently, the atomic mobilities of the Ni-Ru and Co-Ru systems were evaluated using the experimental data and first-principles calculations from the literature. The interdiffusion coefficients of the fcc phase at the Co-rich corner in the Ni-Co-Ru system at 1273 K and 1473 K were extracted from the composition profiles of diffusion couples. Based on the experimental diffusion data and the present thermodynamic parameters, the atomic mobilities of the fcc Ni-Co-Ru system were assessed, and comprehensive comparisons prove the consistency between the present assessments and the experiments.

本文采用基于密度泛函理论（DFT）的第一性原理计算方法确定了Ni-Ru和Co-Ru体系中固溶体的混合焓和磁矩。利用平衡合金和扩散偶确定了Ni-Co-Ru及其二元子系统的相关系。基于现有数据，采用CALPHAD方法对Ni-Co-Ru体系进行了热力学评价。热力学描述很好地再现了相图数据。随后，利用实验数据和文献中的第一性原理计算对Ni-Ru和Co-Ru体系的原子迁移率进行了评估。从Ni-Co-Ru体系的扩散对组成曲线中提取了1273 K和1473 K时富co角fcc相的互扩散系数。根据实验扩散数据和现有热力学参数，对fcc Ni-Co-Ru体系的原子迁移率进行了评估，综合比较证明了评估结果与实验结果的一致性。

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引用次数: 0

A validated phase-field model for spinodal decomposition in the ternary Fe–Cr–Co system under an external magnetic field 外加磁场作用下Fe-Cr-Co三元体系独立分解相场模型的验证

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2026-03-01 Epub Date: 2026-02-12 DOI: 10.1016/j.calphad.2026.102926

Trevor Robertson , Ashkan Farazin , Jon Flores , Mahmood Mamivand

Magnetic-assisted manufacturing is a processing technique that enables controlled microstructure evolution through the application of external magnetic fields. This approach holds promise for producing rare-earth-free permanent magnets with tailored properties from common alloy systems such as Fe-Cr-Co. In this work, we develop and validate a thermodynamically consistent phase-field model to simulate spinodal decomposition in the Fe-Cr-Co system under combined thermal and magnetic driving forces. The model incorporates CALPHAD-based Gibbs energy functions and magnetic contributions including Zeeman and demagnetization energies. The governing Cahn–Hilliard equations are solved using a finite-element framework, enabling simulation of microstructure evolution in both two and three dimensions. Model predictions are validated against experimental transmission electron microscopy (TEM) data, demonstrating good agreement in phase morphology, feature size, and compositional distribution. The simulations capture key features of field-assisted processing, including anisotropic domain growth and magnetic biasing effects. Three-dimensional simulations further illustrate the elongation and alignment of magnetic phases along the field direction, providing mechanistic insight into morphology control during thermomagnetic treatment. This validated modeling framework offers a predictive tool for designing magnetically processed alloys and optimizing the microstructural basis of their functional properties.

磁辅助制造是一种通过施加外部磁场来控制微结构演变的加工技术。这种方法有望生产出不含稀土的永磁体，这些永磁体具有Fe-Cr-Co等普通合金系统的定制性能。在这项工作中，我们开发并验证了一个热力学一致的相场模型来模拟Fe-Cr-Co体系在热和磁联合驱动下的旋量分解。该模型结合了基于calphad的吉布斯能量函数和磁贡献，包括塞曼能和退磁能。使用有限元框架求解控制Cahn-Hilliard方程，从而可以在二维和三维上模拟微观结构的演变。模型预测与实验透射电子显微镜（TEM）数据相一致，在相形态、特征尺寸和成分分布方面表现出良好的一致性。模拟捕获了场辅助处理的关键特征，包括各向异性畴生长和磁偏置效应。三维模拟进一步说明了磁相沿磁场方向的延伸和排列，为热磁处理过程中的形态控制提供了机制见解。该验证的建模框架为设计磁加工合金和优化其功能特性的微观结构基础提供了预测工具。

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引用次数: 0

Thermodynamic reassessment of Mg-Sn-Y system assisted by the first-principles calculations and key experiments 基于第一性原理计算和关键实验的Mg-Sn-Y体系热力学重估

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2026-03-01 Epub Date: 2026-01-16 DOI: 10.1016/j.calphad.2026.102921

Rohit Shandley , Soumya Sridar , Appala Naidu Gandi , K.R. Ravi

The Mg-Sn-Y alloys have shown significant potential in the development of magnesium alloys with high strength and ductility at elevated temperatures. In this work, thermodynamic re-assessment of the Mg-Sn-Y system was performed within the framework of the CALPHAD method, incorporating new thermochemical and phase equilibrium data. The updated thermodynamic model includes improved phase descriptions for the Sn₃Y₅ and MgSnY phases, as well as the inclusion of a new ternary phase, MgSn₂Y. Phase relations at 673 K were revisited at key points using long-term equilibrated alloys. First principles calculations based on density functional theory were used to estimate the formation enthalpies of stable and metastable end-member configurations of the phases MgSnY, MgSn₂Y, and Sn₃Y₅. Phonon calculations based on the quasi-harmonic approximation were employed to estimate the finite-temperature thermodynamic properties, such as the heat capacity, of the ternary phases MgSnY and MgSn₂Y. The estimated thermochemical and phase constitution information from the present study was combined with experimental data from the literature to obtain a self-consistent set of Gibbs energy parameters for the Mg-Sn-Y system. The Scheil solidification sequence obtained from the assessed database was compared with the experimentally verified cast alloys from the literature. The current thermodynamic model will facilitate the design of new lightweight, creep-resistant magnesium alloys for elevated temperature applications.

Mg-Sn-Y合金在高温高强延性镁合金的开发中显示出巨大的潜力。在这项工作中，结合新的热化学和相平衡数据，在calphhad方法的框架内对Mg-Sn-Y体系进行了热力学重新评估。更新后的热力学模型改进了Sn3Y5和MgSnY相的描述，并加入了一个新的三元相MgSn2Y。在673 K时，使用长期平衡合金重新研究了关键点的相关系。基于密度泛函理论的第一性原理计算用于估计MgSnY、MgSn2Y和Sn3Y5相稳定和亚稳端元构型的生成焓。基于准谐波近似的声子计算用于估计MgSnY和MgSn2Y三元相的有限温度热力学性质，如热容量。将本研究估计的热化学和相组成信息与文献中的实验数据相结合，获得了Mg-Sn-Y体系的自一致的吉布斯能量参数集。从评估数据库中获得的Scheil凝固序列与文献中实验验证的铸造合金进行了比较。目前的热力学模型将有助于设计用于高温应用的新型轻质耐蠕变镁合金。

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引用次数: 0

Thermodynamic assessment of the Al-Mo-Nb ternary system for efficient design of Al-Mo-Nb-Ti alloys Al-Mo-Nb三元体系的热力学评价与Al-Mo-Nb- ti合金的高效设计

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2026-03-01 Epub Date: 2026-01-12 DOI: 10.1016/j.calphad.2026.102919

Sang-Ho Oh, Byeong-Joo Lee

A thermodynamic assessment was conducted for the Al-Mo-Nb-Ti quaternary alloy system to enable the efficient design of refractory materials for high-temperature applications. A thermodynamic description of the Al-Mo-Nb ternary system was newly developed based on experimental isothermal sections and a liquidus projection. In combination with the thermodynamic descriptions of the Al-Mo-Ti and Al-Nb-Ti systems available in the literature, a self-consistent thermodynamic database of the Al-Mo-Nb-Ti quaternary system was constructed. The developed thermodynamic description reproduces the experimentally observed phase constitution and provides a reliable basis for future alloy design.

对Al-Mo-Nb-Ti四元合金体系进行了热力学评估，以实现高温应用耐火材料的高效设计。基于实验等温剖面和液相投影，建立了Al-Mo-Nb三元体系的热力学描述。结合已有文献对Al-Mo-Ti和Al-Nb-Ti体系的热力学描述，构建了Al-Mo-Nb-Ti四元体系的自洽热力学数据库。发展的热力学描述再现了实验观察到的相组成，为今后的合金设计提供了可靠的基础。

引用次数: 0

Thermal conductivity modeling of the Si-rich region of Fe-Al-Si system by the CALPHAD method Fe-Al-Si体系富硅区热导率的CALPHAD模拟

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2026-03-01 Epub Date: 2025-12-16 DOI: 10.1016/j.calphad.2025.102909

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

The Fe-Al-Si alloy system is a material with excellent thermal management and thermoelectric properties, making it an ideal choice for automobile engine manufacturing materials and electronic packaging applications. In this work, the thermal conductivity of the Fe-Al-Si system was evaluated by means of the CALPHAD (CALculation of PHAse Diagrams) method. The thermal conductivity of the part related to elemental interactions in solid solutions was modeled using Redlich-Kister interaction parameters. In the case of alloys within a two-phase region, an interface thermal resistance parameter was incorporated into the model to address the impact of interfaces on heat transfer. The parameters of binary and ternary systems were evaluated to guarantee a high degree of consistency between the model and experimental results. This study is beneficial for forecasting the thermal conductivity of the Fe-Al-Si alloy system in industrial manufacturing and supplies necessary thermophysical properties for microstructure and processing simulations.

Fe-Al-Si合金体系是一种具有优异热管理和热电性能的材料，是汽车发动机制造材料和电子封装应用的理想选择。本文采用相图计算（CALPHAD）方法对Fe-Al-Si体系的导热性进行了评价。采用Redlich-Kister相互作用参数对固溶体中与元素相互作用有关部分的导热系数进行了建模。在合金处于两相区域的情况下，将界面热阻参数纳入模型，以解决界面对传热的影响。对二元和三元体系的参数进行了评估，以保证模型与实验结果的高度一致性。该研究有助于预测工业制造中Fe-Al-Si合金体系的导热系数，并为微观组织和加工模拟提供必要的热物理性质。

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引用次数: 0

Thermodynamic assessment of the Ba–La–S and Ga–La–S systems Ba-La-S和Ga-La-S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 : 2026-03-01 Epub Date: 2026-02-19 DOI: 10.1016/j.calphad.2026.102924

Jiayang Wang , Guangyu Hu , Pierre Lucas , Marat I. Latypov

This paper presents the first thermodynamic assessment of binary and pseudo-binary phase diagrams in the Ba–La–S and Ga–La–S systems by means of the CALPHAD method. Experimental phase diagram equilibrium data and thermodynamic properties available from the literature were critically reviewed and assessed using thermodynamic models for the Gibbs energies of individual phases. The associated solution model was used to describe the short-range ordering behavior of the liquid phases. To supplement the limited experimental data reported in the literature, ab initio molecular dynamics calculations were employed to derive mixing enthalpies of the liquid phases in the binary subsystems. The resulting phase diagrams and calculated thermodynamic properties show good agreement with available literature within the investigated compositional ranges of binary and pseudo-binary systems.

本文首次用CALPHAD方法对Ba-La-S和Ga-La-S体系中的二元和伪二元相图进行了热力学评价。从文献中获得的实验相图平衡数据和热力学性质进行了严格的审查，并使用热力学模型对各个相的吉布斯能量进行了评估。结合溶液模型描述了液相的短时有序行为。为了补充文献中有限的实验数据，采用从头算分子动力学计算来推导二元子系统中液相的混合焓。所得相图和计算的热力学性质在二元和伪二元体系的组成范围内与现有文献一致。

引用次数: 0

Thermodynamic modeling of phase diagrams in Sm2O3-SiO2, Yb2O3-SiO2 and Lu2O3-SiO2 systems Sm2O3-SiO2、Yb2O3-SiO2和Lu2O3-SiO2体系相图的热力学建模

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2026-03-01 Epub Date: 2026-01-07 DOI: 10.1016/j.calphad.2025.102914

Xin Wan, Wenxuan Dai, Hongyang Pan, Zhipeng Pi, Fan Zhang

Thermodynamic modeling of the Sm₂O₃-SiO₂, Yb₂O₃-SiO₂, and Lu₂O₃-SiO₂ is part of a broader effort of developing thermodynamic databases for rare earth silicates systems, providing critical insights for designing environmental barrier coatings (EBCs) for gas turbine engines. This study aims to derive a set of self-consistent thermodynamic parameters for Sm₂O₃-SiO₂, Yb₂O₃-SiO₂, and Lu₂O₃-SiO₂ systems. The ionic two-sublattice model was adopted to describe the liquid phase, and all binary phases were treated as stoichiometric compounds given their negligible solubility. The CALPHAD (CALculation of PHAse Diagram) method was employed to carry out thermodynamic optimization on these binary systems, with the aid of existing experimental phase diagram data and thermodynamic properties. By comprehensively comparing experimental results with our calculations, it can be found that the calculated phase diagrams and thermodynamic properties align well with existing experimental data. This confirms the reasonableness of our thermodynamic descriptions, which can further provide a reliable foundation for thermodynamic calculations in higher-order systems based on RE₂O₃-SiO₂ systems.

Sm2O3-SiO2、Yb2O3-SiO2和Lu2O3-SiO2的热力学建模是开发稀土硅酸盐系统热力学数据库的一部分，为设计燃气涡轮发动机的环境屏障涂层（EBCs）提供重要见解。本研究旨在推导出Sm2O3-SiO2、Yb2O3-SiO2和Lu2O3-SiO2体系的一组自一致热力学参数。采用离子双亚晶格模型来描述液相，由于其溶解度可忽略不计，所有二元相都被视为化学计量化合物。利用相图计算（CALPHAD）方法，结合已有的实验相图数据和热力学性质，对这两种二元体系进行了热力学优化。将实验结果与计算结果进行综合比较，可以发现计算得到的相图和热力学性质与已有实验数据吻合较好。这证实了本文热力学描述的合理性，为基于RE2O3-SiO2体系的高阶体系热力学计算提供了可靠的基础。

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引用次数: 0

Experimental investigation and thermodynamic assessment of the Al-Fe-W Phase Diagram Al-Fe-W相图的实验研究与热力学评价

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2026-03-01 Epub Date: 2025-12-10 DOI: 10.1016/j.calphad.2025.102910

Lideng Ye , Chenbo Li , Ziqian Wang, Boyan Jiang, Hong Chen, Yaodong Yang, Ligang Zhang, Libin Liu

The phase equilibria in the Al-Fe-W ternary system at 873K and 1073K were experimentally investigated by scanning electron microscope (SEM), X-ray diffraction (XRD) and electron probe microanalysis (EPMA). In the isothermal sections at 873 K and 1073 K, six three-phase regions and three two-phase regions at 873 K, and four three-phase regions and four two-phase regions at 1073 K, respectively, were confirmed. And their phase region boundaries were precisely determined. No ternary compounds were observed. At the same time, the solubility of the third element in the Fe₇W₆, Fe₂W, Al₄W, Al₅W, Al₁₂W, Al₂Fe, Al₅Fe₂ and Al₁₃Fe₄ compounds within the Al-Fe-W ternary system was also obtained. According to the measured experimental data of the Al-Fe-W ternary system and the related binary systems, the Al-Fe-W ternary system was optimized using the CALPHAD (CALculation of PHAse Diagrams) method. A new thermodynamic database for the Al-Fe-W ternary system was developed, and the calculated results showed good agreement with the experimental phase equilibrium data.

采用扫描电镜（SEM）、x射线衍射（XRD）和电子探针微量分析（EPMA）研究了Al-Fe-W三元体系在873K和1073K处的相平衡。在873 K和1073 K等温截面上，分别确定了873 K处的6个三相区和3个两相区，1073 K处的4个三相区和4个两相区。并精确确定了它们的相区边界。未观察到三元化合物。同时，还得到了第三元素在Al-Fe-W三元体系中Fe7W6、Fe2W、Al4W、Al5W、Al12W、Al2Fe、Al5Fe2和Al13Fe4化合物中的溶解度。根据Al-Fe-W三元体系及相关二元体系的实测实验数据，采用相图计算（CALPHAD）方法对Al-Fe-W三元体系进行优化。建立了新的Al-Fe-W三元体系热力学数据库，计算结果与实验相平衡数据吻合较好。

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引用次数: 0

Extending SLUSCHI for automated diffusion calculations 扩展SLUSCHI用于自动扩散计算

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2026-03-01 Epub Date: 2026-02-09 DOI: 10.1016/j.calphad.2026.102923

Qi-Jun Hong , Qing Chen , Ligen Wang , Dallin Fisher , Audrey CampBell , Si-Da Xue , Linqin Mu , Noemi Leick , Seetharaman Sridhar

We present an extension of the SLUSCHI package (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) to enable automated diffusion calculations from first-principles molecular dynamics. While the original SLUSCHI workflow was designed for melting temperature estimation via solid–liquid coexistence, we adapt its input and output handling to isolate the volume search stage and generate one production trajectory suitable for diffusion analysis. Post-processing tools parse VASP outputs, compute mean-square displacements (MSD), and extract tracer diffusivities using the Einstein relation with robust error estimates through block averaging. Diagnostic plots, including MSD curves, running slopes, and velocity autocorrelations, are produced automatically to help identify diffusive regimes. The method has been validated through representative case studies: self-diffusion in Al–Cu liquid alloys, sublattice melting in Li₇La₃Zr₂O₁₂ and Er₂O₃, interstitial oxygen transport in bcc and fcc Fe, and oxygen diffusivity in Fe–O liquids with variable Si and Al contents. Viscosity and diffusivity are linked through the Stokes–Einstein relation, with composition dependence assessed via simple linear mixing. This capability broadens SLUSCHI from melting-point predictions to transport property evaluation, enabling high-throughput, fully first-principles datasets of diffusion coefficients and viscosities across metals and oxides.

我们提出了SLUSCHI包（固体和液体在超小的悬停界面共存）的扩展，以实现从第一性原理分子动力学自动扩散计算。虽然最初的SLUSCHI工作流程是为通过固液共存来估计熔化温度而设计的，但我们对其输入和输出处理进行了调整，以隔离体积搜索阶段，并生成一个适合扩散分析的生产轨迹。后处理工具解析VASP输出，计算均方位移（MSD），并使用爱因斯坦关系通过块平均鲁棒误差估计提取示踪剂扩散系数。自动生成诊断图，包括MSD曲线、运行斜率和速度自相关性，以帮助识别扩散状态。该方法已通过代表性的案例研究得到验证：Al - cu液态合金中的自扩散、Li7La3Zr2O12和Er2O3中的亚晶格熔化、bcc和fcc Fe中的间隙氧传输以及Si和Al含量变化的Fe - o液体中的氧扩散率。粘度和扩散率通过斯托克斯-爱因斯坦关系联系起来，成分依赖通过简单的线性混合来评估。这种能力将SLUSCHI从熔点预测扩展到传输性能评估，实现了高通量、全第一性原理的金属和氧化物扩散系数和粘度数据集。

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引用次数: 0

Modelling the kinetics of bainite transformation with pre-existing martensite in High-Si steels 高硅钢中预先存在马氏体的贝氏体转变动力学模拟

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2026-03-01 Epub Date: 2025-12-08 DOI: 10.1016/j.calphad.2025.102898

Yong Li , Keming Mao , Shan Chen , Chenchong Wang , Wei Xu

Bainite is a crucial microstructure in steel, and its transformation kinetics plays a key role in microstructural control and property optimisation. Conventionally, bainite formation initiates at austenite grain boundaries and continues through autocatalytic nucleation at the newly formed bainitic ferrite/austenite interfaces. However, recent studies have revealed that the presence of martensite prior to the austenite-to-bainite transformation can significantly alter the transformation behaviour. In this work, within the framework of the displacive mechanism, a new isothermal kinetic model is proposed by introducing the catalytic effect of martensite/austenite interfaces to characterise the influence of pre-existing martensite on bainite transformation in high-Si steels. The model was validated through dilatometry experiments performed on two Fe-C-Mn-Si steels with different Mn contents, under both above-Ms and below-Ms temperature conditions. The results demonstrate that bainite transformation exhibits an incubation period above Ms, whereas below Ms, the pre-existing martensite markedly shortens the incubation stage and accelerates the initial transformation rate. There is a high level of agreement between the model predictions and the experimental observations, successfully capturing the key features of the transformation behaviour, including transformation rate, incubation period, final fraction, and the incomplete transformation phenomenon.

贝氏体是钢中重要的微观组织，其相变动力学对钢的组织控制和性能优化起着关键作用。通常，贝氏体的形成始于奥氏体晶界，并在新形成的贝氏体铁素体/奥氏体界面上通过自催化成核继续形成。然而，最近的研究表明，在奥氏体向贝氏体转变之前，马氏体的存在可以显著改变转变行为。本文在驱替机制的框架内，通过引入马氏体/奥氏体界面的催化作用，提出了一个新的等温动力学模型，以表征预先存在的马氏体对高硅钢贝氏体转变的影响。通过对两种不同Mn含量的Fe-C-Mn-Si钢在高于ms和低于ms温度条件下的膨胀实验验证了该模型。结果表明：在Ms以上，贝氏体相变有一个孕育期，而在Ms以下，马氏体的存在明显缩短了孕育期，加快了初始相变速率。在模型预测和实验观测之间有高度的一致性，成功地捕获了转变行为的关键特征，包括转变速率、潜伏期、最终分数和不完全转变现象。

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引用次数: 0