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

英文中文

Experimental study and thermodynamic assessment of the MgSO4-CaSO4 system MgSO4-CaSO4体系的实验研究及热力学评价

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-06-30 DOI: 10.1016/j.calphad.2025.102855

Amedeo Morsa , Elena Yazhenskikh , Mirko Ziegner , Egbert Wessel , Rhys Dominic Jacob , Michael Müller , Dmitry Sergeev

This work presents a comprehensive experimental investigation into the thermal properties of the binary system MgSO₄-CaSO₄, alongside thermodynamic modelling of its thermodynamic properties, with a focus on enhancing its application in thermal energy storage. The phase diagram and thermodynamic properties of the pure sulphates and intermediate compounds were determined using Differential Thermal Analysis (DTA) and Differential Scanning Calorimetry (DSC). The DSC results led to the refinement of the enthalpy values for phase transitions of MgSO₄, with updated values of 14.6 kJ/mol and 43.4 kJ/mol for the solid-solid and solid-liquid transitions, respectively. High-Temperature X-ray Diffraction (HTXRD) was employed to study the intermediate compounds, leading to the identification of CaMg₂(SO₄)₃. For the first time, the melting temperature and the enthalpy of fusion for this compound were experimentally determined, yielding a value of 145.5 kJ/mol at 1213 ± 5 °C. A novel phase with the composition CaMg(SO₄)₂ was identified using DTA, HTXRD, and Scanning Electron Microscopy (SEM). This phase exhibits a melting temperature of 1309 ± 5 °C, as determined by DTA, and demonstrates thermal stability within a high-temperature range of 1020–1308 °C. These experimental data were used to update the thermodynamic database for the system MgSO₄-CaSO₄ for more accurate thermochemical calculations and predictions.

本文对二元体系MgSO4-CaSO4的热性质进行了全面的实验研究，并对其热力学性质进行了热力学建模，重点研究了其在热能储存中的应用。采用差热分析（DTA）和差示扫描量热法（DSC）测定了纯硫酸盐和中间化合物的相图和热力学性质。DSC结果对MgSO4相变焓值进行了修正，固-固和固-液相变焓值分别为14.6 kJ/mol和43.4 kJ/mol。利用高温x射线衍射（HTXRD）对中间化合物进行了研究，鉴定出了CaMg2(SO4)3。首次通过实验测定了该化合物在1213±5℃时的熔合温度和熔合焓，得到了145.5 kJ/mol。通过DTA、HTXRD和扫描电镜（SEM）鉴定了一种新的相，其组成为CaMg(SO4)2。根据差热分析，该相的熔化温度为1309±5℃，在1020-1308℃的高温范围内表现出热稳定性。这些实验数据被用于更新MgSO4-CaSO4体系的热力学数据库，以获得更准确的热化学计算和预测。

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引用次数: 0

Modified polyhedron model for predicting standard enthalpy of formation and entropy of mixed oxides 预测混合氧化物标准生成焓和熵的改进多面体模型

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-06-26 DOI: 10.1016/j.calphad.2025.102848

Jesus A. Arias Hernandez, Elmira Moosavi-Khoonsari

Thermodynamic modeling of oxidic systems is crucial in advancing various fields of science and technology. Polyhedron Model (PM) estimates the standard enthalpy of formation and entropy of mixed oxides via the linear summation of the thermodynamic properties of constituent polyhedra. Each polyhedron consists of a centered cation with neighboring oxygen anions; hence, the model accounts for the interaction between anions and cations. While second-order transitions have been considered in previous iterations of the model, the PM has certain shortcomings, including neglect of variations in polyhedron volume, polyhedron distortion, inter-polyhedron linkage, and second nearest-neighbor or higher-order interactions, which are not negligible. The present work introduces the Modified Polyhedron Model (MPM), which aims to incorporate these contributions through a neural network (NN) model to improve the accuracy of predictions for standard enthalpy of formation (

{Δ H}_{298 K}^{o}

) and standard entropy (

S_{298 K}^{o}

). This is possible by using the residuals from the PM as inputs to the NN model, whose outputs are the calculated thermodynamic properties of compounds. The dataset consists of 155 compounds in the Li-Na-K-Ca-Mg-Mn-Fe-Al-Ti-Si-O system, classified by 20 polyhedra. The MPM considerably reduces the error in predicting enthalpy of formation and entropy, improving the alignment with experimental values across most analyzed compounds in comparison with the PM. These results suggest that the MPM can significantly improve the predictability of thermodynamic properties for mixed oxides.

氧化系统的热力学建模对于推动各个科学技术领域的发展至关重要。多面体模型（Polyhedron Model， PM）通过对组成多面体的热力学性质的线性求和来估计混合氧化物的标准生成焓和熵。每个多面体由一个中心阳离子和邻近的氧阴离子组成；因此，该模型解释了阴离子和阳离子之间的相互作用。虽然在以前的模型迭代中已经考虑了二阶过渡，但PM有一定的缺点，包括忽略多面体体积的变化、多面体畸变、多面体间的连接以及第二近邻或高阶相互作用，这些都是不可忽略的。本研究引入了修正多面体模型（MPM），该模型旨在通过神经网络（NN）模型整合这些贡献，以提高标准生成焓（ΔH298Ko）和标准熵（S298Ko）预测的准确性。这可以通过使用PM的残差作为NN模型的输入来实现，NN模型的输出是计算出的化合物的热力学性质。该数据集由Li-Na-K-Ca-Mg-Mn-Fe-Al-Ti-Si-O体系中的155种化合物组成，按20个多面体分类。与PM相比，MPM大大减少了预测生成焓和熵的误差，提高了大多数分析化合物与实验值的一致性。这些结果表明，MPM可以显著提高混合氧化物热力学性质的可预测性。

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引用次数: 0

Crystal structure and thermodynamic properties of post-spinel-type CaV2O4 at high temperatures (298.15–1373 K) 后尖晶石型CaV2O4高温（298.15 ~ 1373 K）晶体结构与热力学性质

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-06-21 DOI: 10.1016/j.calphad.2025.102850

Dapeng Zhong , Jie Yu , Xin Jin , Guishang Pei , Wenhao Yu , Qingyun Huang , Changcai Zhou , Xuewei Lv , Wei Lv

We conducted an analysis of the crystal structure and thermodynamic properties of CaV₂O₄ synthesized through high-temperature solid-state calcination under elevated temperature conditions. The XRD analysis indicated that CaV₂O₄ crystallizes in an orthorhombic structure, characterized by unit cell parameters a = 9.21311(10) Å, b = 3.008421(35) Å, c = 10.68206(12) Å, and α = β = γ = 90°. The enthalpy of formation and entropy of CaV₂O₄ at 298.15 K are −1890.56 ± 5.84 kJ/mol J·mol⁻¹ and 129.62 ± 1.09 J·mol⁻¹ K⁻¹, respectively. The heat capacity of CaV₂O₄ at 573–1373 K was determined using drop calorimetry, yielding the expression C_p = 165.7748 + 3.2353 × 10⁻²T - 2.64268 × 10⁶T⁻² (J·mol⁻¹·K⁻¹). Additional thermodynamic data for CaV₂O₄ were derived using the C_p,m expression at elevated temperatures.

对高温固相煅烧合成的CaV2O4的晶体结构和热力学性质进行了分析。XRD分析表明，CaV2O4为正交晶型，晶型参数为a = 9.21311（10） Å， b = 3.008421（35） Å， c = 10.68206（12） Å， α = β = γ = 90°。在298.15 K下，CaV2O4的生成焓和熵分别为−1890.56±5.84 kJ/mol J·mol−1和129.62±1.09 J·mol−1 K−1。用滴量热法测定了573 ~ 1373 K时CaV2O4的热容，得到Cp = 165.7748 + 3.2353 × 10−2T - 2.64268 × 106T−2 （J·mol−1·K−1）。利用Cp，m表达式推导了CaV2O4在高温下的热力学数据。

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引用次数: 0

Experimental investigation and thermodynamic description of binary Er-Si and ternary Al-Si-Er systems 二元Er-Si和三元Al-Si-Er体系的实验研究和热力学描述

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-06-09 DOI: 10.1016/j.calphad.2025.102839

Jin Tao , Rui Zhang , Yuhan Wang , Zewei Chen , Shitao Zhang , Caimin Huang , Qianxin Long , Zhao Lu , Like Tao , Qingrong Yao , Jiang Wang

In this study, thermodynamic optimization of the Er-Si binary system was performed using the CALPHAD method. The calculated phase diagram showed good consistency with existing experimental data. Furthermore, the phase equilibrium of the Al-Si-Er ternary system was investigated via electron probe microanalysis (EPMA) and X-ray diffraction (XRD), building on prior experimental data. Based on the experimental results obtained in this work and literature reports, the thermodynamic parameters of the Al-Si-Er ternary system were optimized. Both calculated isothermal cross section at 600 °C and the vertical cross section along Al₇₀Si₃₀-Al₇₀Er₃₀ (at. %) in the ternary system are in agreement with experimental data, indicating reliability of the thermodynamic description. This work provides essential foundational data for the development of high-performance rare earth Al-Si-Er alloys.

本研究采用CALPHAD方法对Er-Si二元体系进行热力学优化。计算得到的相图与已有实验数据吻合较好。在前人实验数据的基础上，利用电子探针微分析（EPMA）和x射线衍射（XRD）研究了Al-Si-Er三元体系的相平衡。根据实验结果和文献报道，对Al-Si-Er三元体系的热力学参数进行了优化。计算了600℃时的等温截面和沿Al70Si30-Al70Er30 （at）的垂直截面。%)与实验数据一致，表明热力学描述的可靠性。该工作为开发高性能稀土Al-Si-Er合金提供了必要的基础数据。

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引用次数: 0

Experimental determination and thermodynamic optimization of Co-Al-V ternary system Co-Al-V三元体系的实验测定及热力学优化

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-06-01 DOI: 10.1016/j.calphad.2025.102837

Xinming Wang , Ying Ran , Zheng Peng , Guangjing Liao , Siqi Wang , Xuemei Ouyang , Yan Liu , Min Zhou , Fucheng Yin , Jingxian Hu

Novel Co-based superalloys, which possess superior high-temperature performance and oxidation resistance, have been extensively employed in high-temperature applications. Studying the phase relationships of Co-based alloys is crucial for their practical applications. The phase relationships in the isothermal section of the Co-Al-V ternary system at 1373 K (1100 °C) were experimentally determined by scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS) and X-ray diffraction (XRD). Nine three-phase regions were experimentally confirmed. On the basis of the previous data and the present experimental results, thermodynamic optimization of the Co-Al-V ternary system was conducted via the CALPHAD method. The calculated results are in good agreement with the experimental results, and a set of reasonable and self-consistent thermodynamic parameters has been obtained. These results provide a basis for the design of Co-based alloys and enrich the database of Co-based alloys.

新型钴基高温合金具有优异的高温性能和抗氧化性能，在高温应用中得到了广泛的应用。研究钴基合金的相关系对其实际应用具有重要意义。采用扫描电子显微镜（SEM）、能谱仪（EDS）和x射线衍射仪（XRD）对1373 K（1100℃）温度下Co-Al-V三元体系等温截面的相关系进行了实验研究。实验证实了9个三相区。在前人数据和本实验结果的基础上，利用CALPHAD方法对Co-Al-V三元体系进行热力学优化。计算结果与实验结果吻合较好，得到了一组合理且自洽的热力学参数。这些结果为钴基合金的设计提供了依据，并丰富了钴基合金的数据库。

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引用次数: 0

Application of polyhedron model to predict heat capacity of mixed oxides 多面体模型在混合氧化物热容预测中的应用

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-05-20 DOI: 10.1016/j.calphad.2025.102836

Jesus Alejandro Arias-Hernandez , Sun Yong Kwon , Elmira Moosavi-Khoonsari

The heat capacity of mixed oxides can be estimated using a linear summation of the heat capacities of their structural constituent polyhedra. This approach is particularly useful for hygroscopic and volatile oxides, where experimental data can be difficult to obtain. The present work aims to enhance the polyhedron model (PM) by incorporating contributions from second-order transitions, including magnetic and site order-disorders, into

C_{p}

and expanding it to include ZnO and PbO-containing systems in comparison to the previous version of the model. A regression analysis was performed over the new dataset consisting of the properties of 85 compounds in the system Li-Na-K-Ca-Mg-Mn-Fe-Pb-Zn-Al-Ti-Si-O to obtain optimized

C_{p}

for 20 constituent polyhedra. We validate the updated PM against experimental data, demonstrating an overall improvement between 7 and 9 % in the estimation of

C_{p}

compared to the previous version of the model. We also compare the updated model with well-established models in the literature, such as the Neumann-Kopp Rule, and ab-initio calculations. The PM shows higher precision than NKR and the linear summation nature of PM endows the model with simplicity which contrasts with ab-initio calculations. Additionally, the model has demonstrated an inherent self-correction capability relative to the original input values, as shown for K₂Si₄O₉. The model is also applied to predict the heat capacity of 10 compounds in the Na₂O-PbO-SiO₂ and Na₂O-ZnO-SiO₂ systems, where experimental data are lacking.

混合氧化物的热容可以用其结构组成多面体的热容的线性总和来估计。这种方法对于难以获得实验数据的吸湿性和挥发性氧化物特别有用。目前的工作旨在通过将二阶跃迁（包括磁性和位序紊乱）的贡献纳入Cp，并将其扩展到包含ZnO和pbo的体系，从而增强多面体模型（PM）。对Li-Na-K-Ca-Mg-Mn-Fe-Pb-Zn-Al-Ti-Si-O体系中85个化合物的性质进行了回归分析，得到了20个组分多面体的最佳Cp。我们根据实验数据验证了更新后的PM，与之前版本的模型相比，在Cp估计中显示了7%到9%的总体改进。我们还将更新的模型与文献中已建立的模型进行了比较，如诺伊曼-科普规则和从头算。PM比NKR具有更高的精度，PM的线性求和特性使模型与从头计算相比具有简单性。此外，该模型已经证明了相对于原始输入值的固有自校正能力，如K2Si4O9所示。该模型还应用于Na2O-PbO-SiO2和Na2O-ZnO-SiO2体系中10种化合物的热容预测，这是实验数据缺乏的。

{"title":"Application of polyhedron model to predict heat capacity of mixed oxides","authors":"Jesus Alejandro Arias-Hernandez , Sun Yong Kwon , Elmira Moosavi-Khoonsari","doi":"10.1016/j.calphad.2025.102836","DOIUrl":"10.1016/j.calphad.2025.102836","url":null,"abstract":"<div><div>The heat capacity of mixed oxides can be estimated using a linear summation of the heat capacities of their structural constituent polyhedra. This approach is particularly useful for hygroscopic and volatile oxides, where experimental data can be difficult to obtain. The present work aims to enhance the polyhedron model (PM) by incorporating contributions from second-order transitions, including magnetic and site order-disorders, into <span><math><mrow><msub><mi>C</mi><mi>p</mi></msub></mrow></math></span> and expanding it to include ZnO and PbO-containing systems in comparison to the previous version of the model. A regression analysis was performed over the new dataset consisting of the properties of 85 compounds in the system Li-Na-K-Ca-Mg-Mn-Fe-Pb-Zn-Al-Ti-Si-O to obtain optimized <span><math><mrow><msub><mi>C</mi><mi>p</mi></msub></mrow></math></span> for 20 constituent polyhedra. We validate the updated PM against experimental data, demonstrating an overall improvement between 7 and 9 % in the estimation of <span><math><mrow><msub><mi>C</mi><mi>p</mi></msub></mrow></math></span> compared to the previous version of the model. We also compare the updated model with well-established models in the literature, such as the Neumann-Kopp Rule, and ab-initio calculations. The PM shows higher precision than NKR and the linear summation nature of PM endows the model with simplicity which contrasts with ab-initio calculations. Additionally, the model has demonstrated an inherent self-correction capability relative to the original input values, as shown for K<sub>2</sub>Si<sub>4</sub>O<sub>9</sub>. The model is also applied to predict the heat capacity of 10 compounds in the Na<sub>2</sub>O-PbO-SiO<sub>2</sub> and Na<sub>2</sub>O-ZnO-SiO<sub>2</sub> systems, where experimental data are lacking.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102836"},"PeriodicalIF":1.9,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144090365","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

The SGTE collection of binary datasets 二进制数据集的SGTE集合

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-05-12 DOI: 10.1016/j.calphad.2025.102833

Bengt Hallstedt

SGTE has collected (and also produced) binary assessments since the 1980's. This was documented with about 450 binary systems in five volumes of the Landolt-Börnstein series. These volumes were accompanied by a database with which the phase diagrams could be calculated, but the database itself was encrypted. It is now time to make the SGTE collection of binary datasets publicly available. The collection now contains 2773 datasets from 1238 different binary systems. By providing this collection in open form it is hoped that Calphad modelling of, in particular, ternary and higher order systems can be further promoted.

自20世纪80年代以来，SGTE一直收集（并制作）二进制评估。这在Landolt-Börnstein系列的五卷中记录了大约450个二进制系统。这些体量伴随着一个数据库，可以计算相图，但数据库本身是加密的。现在是时候公开二进制数据集的SGTE集合了。该集合现在包含来自1238个不同二进制系统的2773个数据集。通过以开放的形式提供这个集合，希望calphhad建模，特别是三元和高阶系统可以进一步推广。

引用次数: 0

Application of the OpenCalphad software to optimization of the Au-Mg system OpenCalphad软件在Au-Mg体系优化中的应用

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-05-12 DOI: 10.1016/j.calphad.2025.102835

Wojciech Gierlotka , Adam Dębski , Władysław Gąsior , Roman Dębski , Magda Pęska , Marek Polański

Ab initio calculations were used to determine the energy of formation, the molar specific heat at constant pressure of intermetallic phases, the change in the enthalpy of mixing of liquid solutions, and the phase equilibrium diagram for the gold-magnesium system. The calculations of the mixing enthalpy change of liquid Au-Mg solutions were conducted with the use of the VASP program and the density functional method (DFT), the parameterized pseudopotential functional of the general gradient approximation (GGA), the projector-amplified wave method (PAW), the ab initio molecular dynamics method (AIMD) and the Miedema model.

The calculated thermodynamic data, combined with existing literature on phase equilibria, were utilized to optimize the binary Au-Mg system. The thermodynamic optimization was performed using the OpenCalphad software. The resulting consistent set of Gibbs energies can serve as a reliable foundation for future research and development involving this binary system and for modeling the phase equilibria for the multicomponent systems with Au and Mg components.

采用从头算法测定了金-镁体系的生成能、恒压摩尔比热、液相混合焓变和相平衡图。采用VASP程序和密度泛函法（DFT）、一般梯度近似的参数化伪势泛函法（GGA）、投影放大波法（PAW）、从头算分子动力学法（AIMD）以及Miedema模型计算了Au-Mg溶液的混合焓变。利用计算得到的热力学数据，结合已有的相平衡文献，对二元Au-Mg体系进行了优化。利用OpenCalphad软件进行热力学优化。所得到的一致的吉布斯能量集可以为涉及该二元系统的未来研究和开发以及具有Au和Mg组分的多组分系统的相平衡建模提供可靠的基础。

{"title":"Application of the OpenCalphad software to optimization of the Au-Mg system","authors":"Wojciech Gierlotka , Adam Dębski , Władysław Gąsior , Roman Dębski , Magda Pęska , Marek Polański","doi":"10.1016/j.calphad.2025.102835","DOIUrl":"10.1016/j.calphad.2025.102835","url":null,"abstract":"<div><div>Ab initio calculations were used to determine the energy of formation, the molar specific heat at constant pressure of intermetallic phases, the change in the enthalpy of mixing of liquid solutions, and the phase equilibrium diagram for the gold-magnesium system. The calculations of the mixing enthalpy change of liquid Au-Mg solutions were conducted with the use of the VASP program and the density functional method (DFT), the parameterized pseudopotential functional of the general gradient approximation (GGA), the projector-amplified wave method (PAW), the ab initio molecular dynamics method (AIMD) and the Miedema model.</div><div>The calculated thermodynamic data, combined with existing literature on phase equilibria, were utilized to optimize the binary Au-Mg system. The thermodynamic optimization was performed using the OpenCalphad software. The resulting consistent set of Gibbs energies can serve as a reliable foundation for future research and development involving this binary system and for modeling the phase equilibria for the multicomponent systems with Au and Mg components.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102835"},"PeriodicalIF":1.9,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143937794","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

Phase diagram evaluation and experimental characterization of the Al-Bi-Ge ternary system Al-Bi-Ge三元体系的相图评价与实验表征

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-05-02 DOI: 10.1016/j.calphad.2025.102834

Veljko Minic , Miljana Popovic , Milena Zecevic , Jelena Miladinovic , Aleksandar Djordjevic

In this work, the ternary system Al-Bi-Ge has been studied. Phase diagrams were calculated using Pandat software while experimentally tested alloys come from three vertical and two isothermal sections. The three vertical sections Al-BiGe, Bi-AlGe and Ge-AlBi were investigated by differential thermal analysis (DTA) and experimental phase diagrams were compared with calculated ones based on the experimental results. Selected alloys from the isothermal section at 400 °C and as-cast samples were investigated by X-ray diffraction (XRD) and energy dispersive spectrometry (EDS). The microstructure of the investigated samples was characterized by optical microscopy (OM) and the scanning electron microscopy (SEM). The microstructure of all samples annealed at 400 °C, consists of three phases L, (Al) and (Ge), while in the microstructure of as-cast samples phases (Al), (Bi) and (Ge) are detected. Microstructure of as-cast samples were compared with calculated isothermal section at 25 °C. Brinell hardness, electrical conductivity and electrical resistivity were measured for selected ternary alloys. Based on the experimental values and using a suitable mathematical model, these properties were predicted by RSM methodology for all composition ranges.

本文对三元体系Al-Bi-Ge进行了研究。用Pandat软件计算相图，实验测试合金来自三个垂直和两个等温截面。采用差热分析（DTA）对Al-BiGe、Bi-AlGe和Ge-AlBi三个垂直截面进行了研究，并将实验相图与计算相图进行了比较。采用x射线衍射仪（XRD）和能谱仪（EDS）对400℃等温断面和铸态合金进行了研究。用光学显微镜（OM）和扫描电镜（SEM）对样品的微观结构进行了表征。在400℃退火后，所有试样的显微组织均由L、（Al）和（Ge）三个相组成，而铸态试样的显微组织中存在（Al）、（Bi）和（Ge）相。铸态试样的显微组织与计算的等温切片在25°C时进行了比较。测定了所选三元合金的布氏硬度、电导率和电阻率。在实验值的基础上，利用合适的数学模型，用RSM方法预测了所有成分范围的这些性质。

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引用次数: 0

Experimental determination and thermodynamic description of the Fe–Nb–Zr system Fe-Nb-Zr体系的实验测定与热力学描述

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-04-29 DOI: 10.1016/j.calphad.2025.102831

Ziyu Cao , Lei Zou , Huimin Zheng , Cuiping Guo , Zhenmin Du

In the Fe–Nb–Zr system, six primary solidification regions were identified in the liquidus surface projection by analyzing microstructures and phase constituents of 26 as-cast alloys. The equilibrium areas of 4 three phases and 7 two phases were determined by measuring the phase constituents of 24 equilibrated alloys at 1273 K. The solubility of Nb in Fe₂₃Zr₆ and λ₂ at 1273 K was ∼0.7 and 9.0 at. %, respectively, and that of Zr in μ and λ₁ at 1273 K was ∼8.1 and 38.4 at. %, respectively. The compound τ with NiTi₂ structure was confirmed to be stable at 1273 K, and the homogeneity range of Nb was ∼10.1–16.8 at. %. Combining the experimental results in literature and those of the current study, the Fe–Nb–Zr system was assessed by CALPHAD method. A set of self-consistent reliable thermodynamic parameters was derived.

在Fe-Nb-Zr体系中，通过分析26种铸态合金的显微组织和相组成，在液相表面投影上确定了6个初级凝固区。在1273 K时测定了24种平衡合金的相成分，确定了4种三相和7种两相的平衡面积。Nb在Fe23Zr6和λ2中的溶解度在1273 K时分别为~ 0.7和9.0 at。Zr在μ和λ1中，在1273 K下分别为~ 8.1和38.4 at。分别为%。具有NiTi2结构的化合物τ在1273 K时稳定，Nb的均匀性范围为~ 10.1 ~ 16.8 at。%。结合文献实验结果和本研究结果，采用CALPHAD法对Fe-Nb-Zr体系进行评价。导出了一组自洽可靠的热力学参数。

引用次数: 0

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