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

英文中文

Thermodynamic and kinetic studies of the performance effect of Al doping in the Ge-Sb-Te phase change materials Al掺杂对Ge-Sb-Te相变材料性能影响的热力学和动力学研究

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-10-28 DOI: 10.1016/j.calphad.2025.102892

Dongyu Cui, Jiong Wang

Ge-Sb-Te (GST) ternary materials are representative phase-change material (PCMs) known for their high speed, stability, and low power consumption. The 10-year data retention temperature can be improved by doping with Al, which raises the data retention capability. In this work, the thermal and kinetic descriptions of the Al-doped Ge-Sb-Te system are studied using the CALPHAD (CALculation of PHAse Diagram) and first-principles methods to study the effects of Al-doped Ge-Sb-Te phase change memory materials. First, the thermodynamic description of the Al-doped Ge-Sb-Te are determined. In this progress, the Al-Te binary system is reassessed based on the reported thermodynamic properties. For the ternary systems, seven Al-Ge-Sb alloys and five Al-Ge-Te alloys are employed to determine ternary phase equilibria, revealing no ternary compounds. The Al-Sb-Te ternary system is also assessed by integrating reported isothermal sections. Then, the MSD (mean square displacements) of Ge, Sb, and Te atoms in different systems and temperatures are calculated under the liquid and overcooled liquid state using the AIMD (Ab initio Molecular Dynamics) simulations, which are used to constructed a description of their atomic mobility. Finally, thermodynamic and kinetic description are used to quantitatively predict the amorphous stability, power consumption and amorphous forming ability of the Al-dopped Ge-Sb-Te phase-change materials. Research shows that Al can improve the above performance of the Ge₂Sb₂Te₅ phase. These analyses enhance our understanding of relation between thermodynamic properties and materials performance, offering valuable insights for the design and optimization of Al-doped Ge-Sb-Te phase change memory materials.

Ge-Sb-Te （GST）三元材料是相变材料（PCMs）的代表，以其高速、稳定和低功耗而闻名。Al的掺入提高了10年数据保留温度，提高了材料的数据保留能力。本文采用CALPHAD（计算相图）和第一性原理方法研究了掺铝Ge-Sb-Te相变记忆材料的热力学和动力学描述。首先，确定了掺杂al的Ge-Sb-Te的热力学描述。在这一进展中，基于已报道的热力学性质对Al-Te二元体系进行了重新评估。对于三元体系，采用7种Al-Ge-Sb合金和5种Al-Ge-Te合金测定三元相平衡，未发现三元化合物。Al-Sb-Te三元体系也通过整合报道的等温截面来评估。然后，利用AIMD（从头算分子动力学）模拟计算了Ge、Sb和Te原子在不同体系和温度下，在液体和过冷液体状态下的均方位移（MSD），并以此构建了它们的原子迁移率描述。最后，利用热力学和动力学描述定量预测了掺铝Ge-Sb-Te相变材料的非晶态稳定性、功耗和非晶态成形能力。研究表明，Al可以改善Ge2Sb2Te5相的上述性能。这些分析增强了我们对热力学性质与材料性能之间关系的理解，为掺杂al的Ge-Sb-Te相变记忆材料的设计和优化提供了有价值的见解。

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引用次数: 0

Experimental investigation and thermodynamic assessment of the Al-Zr-Mn system Al-Zr-Mn体系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 : 2025-10-27 DOI: 10.1016/j.calphad.2025.102891

Z.Q. Wang , C.B. Li , L.D. Ye , J.F. Wu , Z.X. Deng , K.G. Wang , L.B. Liu , L.G. Zhang

Due to the volatile nature of Mn during smelting, the refractory metal of Zr, and the greatest practical significance of the Al-rich corner in the Al-Zr-Mn system, this work determined the Al-rich corner isothermal sections of the Al-Zr-Mn system at 673 K and 873 K using the equilibrium alloy method. The maximum solid solubility of Zr in Al₈Mn₅ was established. A new ternary compound Al₉Zr₃Mn was experimentally identified and designated as the τ phase. Based on the available experimental data, a thermodynamic optimization was conducted on the Al-Zr-Mn ternary system: the Al₈Mn₅ compound was described using the sublattice model of (Al, Zr)₁₂(Mn)₅(Al, Zr, Mn)₉. This work ultimately established a new thermodynamic database for the Al-Zr-Mn system that exhibits high consistency with the experimental data.

由于Mn在冶炼过程中的易挥发性、Zr的难熔性以及Al-Zr-Mn体系中富al角的实际意义最大，本文采用平衡合金法确定了Al-Zr-Mn体系在673 K和873 K时的富al角等温截面。确定了Zr在Al8Mn5中的最大固溶度。实验鉴定了一种新的三元化合物Al9Zr3Mn，并将其指定为τ相。在现有实验数据的基础上，对Al-Zr-Mn三元体系进行了热力学优化：用（Al, Zr）12(Mn)5(Al, Zr, Mn)9的亚晶格模型描述Al8Mn5化合物。本工作最终建立了与实验数据一致性较高的Al-Zr-Mn体系热力学数据库。

引用次数: 0

Diffusion behaviors of BCC_B2 phase in Ni-Ti-Fe ternary system BCC_B2相在Ni-Ti-Fe三元体系中的扩散行为

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-10-18 DOI: 10.1016/j.calphad.2025.102890

Fali Liu , Hongyu Zhang , Zhiqiang Yu , Zhe Yuan , Weimin Bai , Ligang Zhang , Libin Liu

High-throughput determination of the diffusion coefficients in the BCC_B2 phase of Ni-Ti-Fe shape memory alloys provides essential input parameters for multiphysics simulations, such as phase-field modeling, DICTRA simulations, and ICME-guided alloy design. In this study, 11 sets of diffusion couples were prepared and annealed at 1223 K, 1273 K, and 1323 K for 60 h,48 h, and 36 h, respectively. Composition-distance profiles at the diffusion interfaces were measured by Electron Probe Microanalysis. Interdiffusion coefficients were extracted via numerical inverse method, and the results were compared with those obtained by the traditional high-accuracy Matano–Kirkaldy method. The results of the two methods show strong consistency. Both composition-dependent and distance-dependent interdiffusion coefficients were established. Furthermore, the composition-dependent variations of the frequency factor and activation energy was evaluated based on the Arrhenius equation. These results offer a comprehensive insight into the diffusion behavior of the Ni-Ti-Fe system, providing critical data for kinetic modeling and alloy optimization.

Ni-Ti-Fe形状记忆合金BCC_B2相扩散系数的高通量测定为相场建模、DICTRA模拟和icme引导合金设计等多物理场模拟提供了必要的输入参数。本研究制备了11组扩散偶，分别在1223 K、1273 K和1323 K下退火60 h、48 h和36 h。采用电子探针显微分析测量了扩散界面处的成分-距离分布。采用数值反演方法提取了相互扩散系数，并与传统的高精度Matano-Kirkaldy方法进行了比较。两种方法的结果具有较强的一致性。建立了成分相关和距离相关的互扩散系数。基于Arrhenius方程，分析了频率因子和活化能随组分的变化规律。这些结果为Ni-Ti-Fe体系的扩散行为提供了全面的见解，为动力学建模和合金优化提供了关键数据。

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引用次数: 0

Thermodynamics of the MgCl2-MgSO4 and CaCl2-CaSO4 systems MgCl2-MgSO4和CaCl2-CaSO4体系的热力学

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-10-10 DOI: 10.1016/j.calphad.2025.102888

Amedeo Morsa , Elena Yazhenskikh , Rhys Dominic Jacob , Michael Müller , Dmitry Sergeev

Thermodynamic properties of MgCl₂-MgSO₄ and CaCl₂-CaSO₄ binary systems hold significant importance in the exploration of potential phase change materials for thermal energy storage applications. This study aims to elucidate the phase diagrams and thermodynamic properties of the eutectic mixtures within these systems, employing experimental techniques such as Differential Thermal Analysis (DTA) and Differential Scanning Calorimetry (DSC). Through comprehensive experimental investigations, the phase diagrams of the MgCl₂-MgSO₄ and CaCl₂-CaSO₄ systems were meticulously delineated, revealing the eutectic compositions and transition temperatures. Specifically, the eutectic composition for MgCl₂-MgSO₄ was proposed to be 28.0 mol% MgSO₄ with a melting temperature of 663 ± 5 °C, while for the CaCl₂-CaSO₄ system it was found to be at 14.0 mol% CaSO₄ and 722 ± 5 °C. Additionally, the enthalpy of fusion of these eutectic mixtures was for the first time determined, providing crucial insights into their thermal behaviour. They are 38.2 ± 1.0 kJ/mol for the Mg-containing system and 30.2 ± 0.4 kJ/mol for the Ca-containing system, respectively. The experimental data obtained in this study served as the foundation for the development of a new Gibbs energy dataset, which is essential for conducting thermodynamic calculations. The utilisation of this dataset enables accurate predictions of thermodynamic properties across the entire composition and temperature ranges of the systems under investigation.

MgCl2-MgSO4和CaCl2-CaSO4二元体系的热力学性质对探索潜在的相变储能材料具有重要意义。本研究旨在阐明这些体系中共晶混合物的相图和热力学性质，采用差热分析（DTA）和差示扫描量热法（DSC）等实验技术。通过全面的实验研究，绘制了MgCl2-MgSO4和CaCl2-CaSO4体系的相图，揭示了共晶成分和转变温度。具体来说，MgCl2-MgSO4体系的共晶组成为28.0 mol% MgSO4，熔融温度为663±5°C，而CaCl2-CaSO4体系的共晶组成为14.0 mol% CaSO4，熔融温度为722±5°C。此外，首次确定了这些共晶混合物的熔合焓，为其热行为提供了重要的见解。含mg体系为38.2±1.0 kJ/mol，含ca体系为30.2±0.4 kJ/mol。本研究获得的实验数据为建立新的Gibbs能量数据集奠定了基础，该数据集对进行热力学计算至关重要。利用该数据集可以准确预测所研究系统的整个组成和温度范围的热力学性质。

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引用次数: 0

Thermodynamic modelling of the Al–Ni–V system Al-Ni-V体系的热力学模型

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-10-09 DOI: 10.1016/j.calphad.2025.102887

Bengt Hallstedt , Mehdi Noori

Al, Ni and V are common alloying elements in many kinds of alloys, but all three are rarely used together. Therefore, only a rather small number of investigations have been made within this system. In this work, the existing knowledge about the Al–Ni–V system was collected and a Calphad type thermodynamic model was constructed. The NiAl-based B2 phase, the Ni₃Al-based L1₂ phase, the fcc, the bcc and the σ phase extend appreciably into the ternary system, but there is no ternary phase. For the first four phases order–disorder models are used. The modelling of the σ phase, using a three sublattice 10:4:16 model, is supported by extensive first principles calculations. The present modelling is based on previous assessments of the binary systems with some modification of the Al–V system. In spite of a lack of reliable experimental data, a reasonable model of the system could be constructed.

Al、Ni和V是许多合金中常见的合金元素，但三者很少同时使用。因此，在这一制度内只进行了相当少的调查。本工作收集了Al-Ni-V体系的现有知识，建立了Calphad型热力学模型。ni3al基B2相、ni3al基L12相、fcc相、bcc相和σ相扩展到三元体系中，但没有三元相。对于前四个阶段，使用有序-无序模型。σ相位的建模采用三个子格10:4:16模型，得到了广泛的第一性原理计算的支持。目前的模型是基于先前对双星系统的评估，并对Al-V系统进行了一些修改。尽管缺乏可靠的实验数据，但可以建立一个合理的系统模型。

引用次数: 0

Experimental determination and thermodynamic assessment of the phase equilibrium states of an Al–Cr–Ce ternary system Al-Cr-Ce三元体系相平衡态的实验测定和热力学评价

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-10-07 DOI: 10.1016/j.calphad.2025.102886

Changjin Lei , Yan Liu , Man Li , Xun Ma , Qiyuan Yang , Ruihua Wang , Dupei Ma , Zhi Li

The phase equilibrium states of an Al−Cr−Ce ternary system were systematically investigated through experimental analysis and thermodynamic modeling. The 800 and 1000 °C isothermal sections of the Al−Cr−Ce ternary system were constructed using the equilibrium alloy method based on the results of scanning electron microscopy, energy-dispersive spectroscopy, and X-ray diffraction analyses. Fourteen three-phase equilibrium regions were confirmed and two three-phase equilibrium regions were speculated at 800 °C, whereas 10 three-phase equilibrium regions were determined and one three-phase equilibrium region was speculated at 1000 °C. Two new ternary compounds—τ3 and τ4—were discovered, and it was found that the τ3 phase was stable at both 800 and 1000 °C; however, the τ4 phase was only stable at 800 °C, and it disappeared at 1000 °C. In addition, four types of primary solidification regions—τ1, Al₄Ce, Al₂Ce, and (Cr)—were detected. Based on the experimental results obtained in this study and the data available from previous literature, the thermodynamic modeling of the Al−Cr−Ce ternary system was performed using the CALPHAD method, and a set of self-consistent thermodynamic parameters between the experimental and calculated results was satisfactorily obtained for the Al−Cr−Ce ternary system.

通过实验分析和热力学模拟，系统地研究了Al - Cr - Ce三元体系的相平衡态。基于扫描电镜、能量色散光谱和x射线衍射分析结果，采用平衡合金法构建了Al - Cr - Ce三元体系800和1000℃等温切片。在800℃下确定了14个三相平衡区，推测出2个三相平衡区；在1000℃下确定了10个三相平衡区，推测出1个三相平衡区。发现了两个新的三元化合物τ3和τ4，发现τ3相在800℃和1000℃时都是稳定的；而τ4相仅在800℃时稳定，在1000℃时消失。此外，还发现了τ1、Al4Ce、Al2Ce和（Cr）四种类型的初次凝固区域。在实验结果和文献资料的基础上，利用CALPHAD方法对Al - Cr - Ce三元体系进行了热力学建模，得到了Al - Cr - Ce三元体系的一组实验结果与计算结果自洽的热力学参数。

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引用次数: 0

Experimental determination and thermodynamic calculation of phase equilibria in the Ce-Fe-B ternary system Ce-Fe-B三元体系相平衡的实验测定与热力学计算

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-09-29 DOI: 10.1016/j.calphad.2025.102885

J. Wang , K. Song , G. Fu , L. Sun , M.H. Rong , Q.R. Yao , G.H. Rao , H.Y. Zhou

In this work, the phase equilibria of the Ce-Fe-B ternary system were investigated experimentally by using the equilibrated alloy method with electron probe microanalysis (EPMA) with wavelength-dispersive spectrometer (WDS), scanning electron microscopy (SEM) with energy dispersive spectroscopy (EDS) and X-ray powder diffraction (XRD). The experimental results revealed that three ternary intermetallic compounds Ce₂Fe₁₄B (τ₁) with the Nd₂Fe₁₄B-type structure and space group P4₂/mnm, Ce_1.1Fe₄B₄ (τ₂) with the Nd_l+εFe₄B₄-type structure and space group P4₂/n, and Ce₅Fe₂B₆ (τ₃) with the Pr₅Co₂B₆-type structure and space group

R \overline{3} m

were confirmed, and two isothermal sections of the Ce-Fe-B ternary system at 673 K and 873 K were determined. Furthermore, based on the experimental results measured in this work and reported in the literature, thermodynamic calculation of the Ce-Fe-B ternary system was performed using the CALPHAD method in combination with the previous assessments of the Ce-Fe, Ce-B and Fe-B binary systems. The calculated isothermal sections, vertical sections and liquidus projection in the Ce-Fe-B ternary system show good agreement with the experimental results. It indicates that the self-consistent thermodynamic parameters of this ternary system were obtained in this work. This research provides a solid foundation for establishing a thermodynamic database of the multi-component Nd-Fe-B-based alloy systems, and then designing novel Nd-Fe-B permanent magnets containing high-abundant rare earth elements.

本文采用平衡合金法、波长色散谱仪（WDS）电子探针微分析（EPMA）、能谱仪（EDS）扫描电镜（SEM）和x射线粉末衍射（XRD）对Ce-Fe-B三元体系的相平衡进行了实验研究。实验结果表明，确定了三种三元金属间化合物Ce2Fe14B （τ1）具有nd2fe14b型结构和空间群P42/ nm， Ce1.1Fe4B4 （τ2）具有Ndl+ε fe4b4型结构和空间群P42/n， Ce5Fe2B6 （τ3）具有pr5co2b6型结构和空间群R3 /m，并确定了Ce-Fe-B三元体系在673 K和873 K时的两个等温截面。此外，基于本工作测量的实验结果和文献报道，结合先前对Ce-Fe、Ce-B和Fe-B二元体系的评估，使用calphhad方法对Ce-Fe- b三元体系进行热力学计算。计算得到的Ce-Fe-B三元体系等温剖面、垂向剖面和液相投影与实验结果吻合较好。结果表明，本文得到了该三元体系的自洽热力学参数。本研究为建立多组分Nd-Fe-B基合金体系热力学数据库，进而设计新型高丰稀土Nd-Fe-B永磁体提供了坚实的基础。

{"title":"Experimental determination and thermodynamic calculation of phase equilibria in the Ce-Fe-B ternary system","authors":"J. Wang , K. Song , G. Fu , L. Sun , M.H. Rong , Q.R. Yao , G.H. Rao , H.Y. Zhou","doi":"10.1016/j.calphad.2025.102885","DOIUrl":"10.1016/j.calphad.2025.102885","url":null,"abstract":"<div><div>In this work, the phase equilibria of the Ce-Fe-B ternary system were investigated experimentally by using the equilibrated alloy method with electron probe microanalysis (EPMA) with wavelength-dispersive spectrometer (WDS), scanning electron microscopy (SEM) with energy dispersive spectroscopy (EDS) and X-ray powder diffraction (XRD). The experimental results revealed that three ternary intermetallic compounds Ce2Fe14B (τ1) with the Nd2Fe14B-type structure and space group P42/mnm, Ce1.1Fe4B4 (τ2) with the Ndl+εFe4B4-type structure and space group P42/n, and Ce5Fe2B6 (τ3) with the Pr5Co2B6-type structure and space group <math><mrow><mi>R</mi><mover><mn>3</mn><mo>‾</mo></mover><mi>m</mi></mrow></math> were confirmed, and two isothermal sections of the Ce-Fe-B ternary system at 673 K and 873 K were determined. Furthermore, based on the experimental results measured in this work and reported in the literature, thermodynamic calculation of the Ce-Fe-B ternary system was performed using the CALPHAD method in combination with the previous assessments of the Ce-Fe, Ce-B and Fe-B binary systems. The calculated isothermal sections, vertical sections and liquidus projection in the Ce-Fe-B ternary system show good agreement with the experimental results. It indicates that the self-consistent thermodynamic parameters of this ternary system were obtained in this work. This research provides a solid foundation for establishing a thermodynamic database of the multi-component Nd-Fe-B-based alloy systems, and then designing novel Nd-Fe-B permanent magnets containing high-abundant rare earth elements.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102885"},"PeriodicalIF":1.9,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217530","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

Assessed uncertainty in the Ti-W phase diagram combining experimental and ab-initio data 结合实验和ab-initio数据评估Ti-W相图的不确定度

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-09-27 DOI: 10.1016/j.calphad.2025.102872

Tobias Spitaler, Lorenz Romaner

The binary Ti-W system is reassessed with uncertainty quantification using the open source software ESPEI (Extensible, Self-optimizing Phase Equilibria Infrastructure). Mixing energy data at 0 K from ab-initio are used to supplement the phase diagram data measured at 1373 K and above. For the parameter optimization, Bayesian Inference with Markov Chain Monte Carlo is used as implemented in ESPEI, which allows for an inherent uncertainty quantification of the model parameters and a propagation of the uncertainty to the phase diagram, mixing enthalpy, and the position of invariant points. The new phase diagram shows a higher solubility of Ti in BCC_A2 W at low temperatures compared to older phase diagrams obtained from phase diagram data only.

利用开源软件ESPEI（可扩展、自优化相位平衡基础设施）对二元Ti-W系统进行了不确定性量化重新评估。用ab-initio在0 K下的混合能量数据来补充1373 K及以上测量的相图数据。在参数优化方面，ESPEI采用了马尔可夫链蒙特卡罗贝叶斯推理，实现了模型参数的固有不确定性量化，并将不确定性传播到相图、混合焓和不变点的位置。新的相图显示，与仅从相图数据获得的旧相图相比，Ti在BCC_A2 W中的低温溶解度更高。

引用次数: 0

Diffusion study between NiCrFe alloy and high entropy alloys NiCrFe合金与高熵合金间的扩散研究

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-09-26 DOI: 10.1016/j.calphad.2025.102882

Juan Chen , Zhanqi E , Na Ta , Jinkun Xiao , Lijun Zhang

The diffusion couples composed of NiCrFe (Ni-21 at% Cr-9 at% Fe) alloy and three kinds of high entropy alloys (CoCrFeMn_0.2Ni, Al_xCoCrFeNi (x = 0.2 or 0.3), and CoCrCu_0.2FeNi HEAs) were fabricated, and subjected to diffusion annealing at 1273, 1323, and 1373 K, respectively. The interdiffusion coefficients were calculated using electron probe technology and High-throughput Determination of Interdiffusion Coefficients (HitDIC) software, and their reliability was validated. The interdiffusion coefficients increase as the temperature increase. The diffusion coefficients of Mn, Al, and Cu atoms on HEAs side in all diffusion couples are higher than those of Fe, Co, and Ni in the corresponding diffusion couples, and Al has the lower diffusion coefficient than Co, Cr, and Fe on NiCrFe side in Al_xCoCrFeNi/NiCrFe diffusion couples. Furthermore, based on the interdiffusion coefficients at three different temperatures, the diffusion activation energies of atoms were also analyzed.

制备了由NiCrFe （Ni-21 at% Cr-9 at% Fe）合金和3种高熵合金（CoCrFeMn0.2Ni、AlxCoCrFeNi （x = 0.2或0.3）和CoCrCu0.2FeNi HEAs）组成的扩散偶，分别在1273、1323和1373 K下进行扩散退火。采用电子探针技术和HitDIC软件计算相互扩散系数，验证了计算结果的可靠性。随着温度的升高，相互扩散系数增大。在所有扩散偶中，Mn、Al和Cu原子在HEAs侧的扩散系数均高于相应扩散偶中Fe、Co和Ni原子的扩散系数，而在AlxCoCrFeNi/NiCrFe扩散偶中，Al原子在NiCrFe侧的扩散系数低于Co、Cr和Fe原子。根据三种不同温度下的相互扩散系数，分析了原子的扩散活化能。

{"title":"Diffusion study between NiCrFe alloy and high entropy alloys","authors":"Juan Chen , Zhanqi E , Na Ta , Jinkun Xiao , Lijun Zhang","doi":"10.1016/j.calphad.2025.102882","DOIUrl":"10.1016/j.calphad.2025.102882","url":null,"abstract":"<div><div>The diffusion couples composed of NiCrFe (Ni-21 at% Cr-9 at% Fe) alloy and three kinds of high entropy alloys (CoCrFeMn0.2Ni, AlxCoCrFeNi (x = 0.2 or 0.3), and CoCrCu0.2FeNi HEAs) were fabricated, and subjected to diffusion annealing at 1273, 1323, and 1373 K, respectively. The interdiffusion coefficients were calculated using electron probe technology and High-throughput Determination of Interdiffusion Coefficients (HitDIC) software, and their reliability was validated. The interdiffusion coefficients increase as the temperature increase. The diffusion coefficients of Mn, Al, and Cu atoms on HEAs side in all diffusion couples are higher than those of Fe, Co, and Ni in the corresponding diffusion couples, and Al has the lower diffusion coefficient than Co, Cr, and Fe on NiCrFe side in AlxCoCrFeNi/NiCrFe diffusion couples. Furthermore, based on the interdiffusion coefficients at three different temperatures, the diffusion activation energies of atoms were also analyzed.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102882"},"PeriodicalIF":1.9,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155690","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

Experimental study and thermodynamic assessment of the MgO-Al2O3-P2O5 system MgO-Al2O3-P2O5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 : 2025-09-25 DOI: 10.1016/j.calphad.2025.102883

Caisheng Guo , Fengyang Gao , Caicai Zhang , Tengfei Deng

The phase relationships of the MgO-Al₂O₃-P₂O₅ system at 1473 K was determined using the quenching method. The ternary compound MgAl(PO₄)O was considered in this study, which had not been addressed in previous reports. The phase diagram of the MgO-Al₂O₃-P₂O₅ system was thermodynamically assessed using the CALculation of PHAse Diagram (CALPHAD) method with Thermo-Calc software, incorporating both the experimental data from this study and existing literature data. An ionic two-sublattice model, (Mg⁺², Al⁺³)_P(O⁻²,AlO₂⁻¹,PO₄⁻³,PO_7/2⁻²,PO₃⁻¹,PO_5/2)_Q was used to described the liquid phase of the MgO-Al₂O₃-P₂O₅ system. The excess Gibbs energy was formulated by the Redlich-Kister expression. All solid intermediate compounds containing phosphorus were treated as stoichiometric compounds. The Gibbs energy of intermediate compounds could be modeled following Neumann-Kopp's rule. A set of self-consistent thermodynamic parameters for the MgO-Al₂O₃-P₂O₅ system was obtained and the calculated phase diagrams were in good agreement with the experimental data. This work contributes to the construction of the database for high-order systems, thereby facilitating the synthesis of phosphorus-containing materials.

采用淬火法测定了1473 K时MgO-Al2O3-P2O5体系的相关系。本研究考虑了三元化合物MgAl(PO4)O，这在以前的报道中没有涉及。结合本研究的实验数据和已有文献数据，利用heat - calc软件，采用计算相图（CALPHAD）方法对MgO-Al2O3-P2O5体系的相图进行热力学评估。采用离子双亚晶格模型（Mg+2, Al+3）P(O−2,AlO2−1,PO4−3,PO7/2−2,PO3−1,PO5/2)Q来描述MgO-Al2O3-P2O5体系的液相。多余的吉布斯能由Redlich-Kister表达式表示。所有含磷固体中间化合物均作为化学计量化合物处理。中间化合物的吉布斯能可以用诺伊曼-科普规则来模拟。得到了一组自洽的MgO-Al2O3-P2O5体系热力学参数，计算相图与实验数据吻合较好。这项工作有助于构建高阶系统的数据库，从而促进含磷材料的合成。

{"title":"Experimental study and thermodynamic assessment of the MgO-Al2O3-P2O5 system","authors":"Caisheng Guo , Fengyang Gao , Caicai Zhang , Tengfei Deng","doi":"10.1016/j.calphad.2025.102883","DOIUrl":"10.1016/j.calphad.2025.102883","url":null,"abstract":"<div><div>The phase relationships of the MgO-Al2O3-P2O5 system at 1473 K was determined using the quenching method. The ternary compound MgAl(PO4)O was considered in this study, which had not been addressed in previous reports. The phase diagram of the MgO-Al2O3-P2O5 system was thermodynamically assessed using the CALculation of PHAse Diagram (CALPHAD) method with Thermo-Calc software, incorporating both the experimental data from this study and existing literature data. An ionic two-sublattice model, (Mg+2, Al+3)P(O−2,AlO2−1,PO4−3,PO7/2−2,PO3−1,PO5/2)Q was used to described the liquid phase of the MgO-Al2O3-P2O5 system. The excess Gibbs energy was formulated by the Redlich-Kister expression. All solid intermediate compounds containing phosphorus were treated as stoichiometric compounds. The Gibbs energy of intermediate compounds could be modeled following Neumann-Kopp's rule. A set of self-consistent thermodynamic parameters for the MgO-Al2O3-P2O5 system was obtained and the calculated phase diagrams were in good agreement with the experimental data. This work contributes to the construction of the database for high-order systems, thereby facilitating the synthesis of phosphorus-containing materials.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102883"},"PeriodicalIF":1.9,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155689","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}

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