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

英文中文

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。

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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。

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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

Ternary compounds and phase equilibria at 320 °C of the Mg–Zn–La system in the region below 50 at%La Mg-Zn-La体系在320°C时的三元化合物及其在50%以下的相平衡

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-04-26 DOI: 10.1016/j.calphad.2025.102832

Peisheng Wang , Hui Luo , Wei He , Honghui Xu

Accurate phase diagrams are indispensable to boost the development of novel magnesium alloys. Up to now, however, there are still tremendous uncertainties about the number of the stable ternary compounds and related phase relationships in the Mg–Zn–La system. The Mg–Zn–La phase diagram at 320 °C in the region of <50 at% La was investigated by using 45 equilibrated alloys. Ten ternary compounds (labeled as τ₁ to τ₁₀) were found and their homogeneity ranges were measured. Two of the ternary compounds, i.e. τ₁ (space group Cmc2₁) and τ₈ (space group Immm), are identified to be the reported τ₁-La(Mg,Zn)₁₁ and La₃(Mg,Zn)₁₁ in literature, respectively. The remaining eight ternary compounds (τ₂ to τ₇, τ₉ and τ₁₀) are newly found in the present work. The lattice parameters for five of the ternary compounds (τ₁ to τ₃, τ₆ and τ₈) were calculated with the Jade 6.5 software, based on the XRD patterns. The LaMg₂ phase was found at 320 °C and could be tentatively considered as a stabilized ternary phase with the third elements. Both the τ₉ and τ₁₀, which are in phase equilibrium with the (Mg) matrix and very close to the Mg-Zn side, are expected to act as important strengthening phases in the Mg-Zn based alloys.

准确的相图对于促进新型镁合金的发展是必不可少的。然而，到目前为止，对于Mg-Zn-La体系中稳定三元化合物的数量及其相关系仍存在很大的不确定性。采用45种平衡合金，研究了在320°C <；50 at% La区域的Mg-Zn-La相图。发现了10个标记为τ1 ~ τ10的三元化合物，并测定了它们的均匀性范围。其中两个三元化合物τ1（空间群Cmc21）和τ8（空间群Immm）分别为文献报道的τ1- la (Mg,Zn)11和La3(Mg,Zn)11。其余8个三元化合物（τ2 ~ τ7， τ9和τ10）是本文新发现的。根据XRD谱图，用Jade 6.5软件计算了5个三元化合物（τ1 ~ τ3， τ6和τ8）的晶格参数。在320°C时发现了LaMg2相，可以暂时认为它是与第三元素稳定的三元相。τ9和τ10与（Mg）基体处于相平衡状态，且非常靠近Mg- zn侧，可望成为Mg- zn基合金中重要的强化相。

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引用次数: 0

Phase equilibria in the Co–Ta–W system at 1373 and 1473 K 1373和1473 K时Co-Ta-W体系的相平衡

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-04-21 DOI: 10.1016/j.calphad.2025.102828

Juwei Chen , Dawei Wei , Yue Ma , Wenli Bao

The phase equilibria of the Co–Ta–W system at 1373 K and 1473 K were determined using scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), and X-ray diffraction (XRD), two isothermal sections were constructed. Four three-phase regions at 1373 K were identified and three three-phase regions at 1473 K were determined. At heat-treatment temperature of 1373 K, the solid solubility of W in λ₂ and Co₇Ta₆ were measured to be about 23.3 at.% and 11.9 at.%, respectively, while the solubility of Ta in Co₇W₆ was about 13.7 at.%. And Ta-stabilized Co₃W phase was stable at 1373 K. At heat-treatment temperature of 1473 K, the solid solubility of W in λ₂, Co₇Ta₆, and CoTa₂ were measured to be about 23.8 at.%, 15.7 at.%, and 3.9 at.%, respectively. No new phase was found in this work.

采用扫描电子显微镜（SEM）、能谱仪（EDS）和x射线衍射仪（XRD）测定了Co-Ta-W体系在1373 K和1473 K下的相平衡，并建立了等温切片。在1373 K处确定了4个三相区，在1473 K处确定了3个三相区。热处理温度为1373 K时，W在λ2和Co7Ta6中的溶解度约为23.3 At。%和11.9%。Ta在Co7W6中的溶解度约为13.7% at.%。ta稳定的Co3W相在1373 K时稳定。热处理温度为1473 K时，W在λ2、Co7Ta6和CoTa2中的固溶度约为23.8 At。%, 15.7 at。%, 3.9%。分别为%。在这项工作中没有发现新的阶段。

引用次数: 0

CALPHAD-guided suppression of detrimental Fe-containing phases in secondary aluminum alloys calphad引导抑制二次铝合金中有害含铁相

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-04-17 DOI: 10.1016/j.calphad.2025.102830

Chuan Zhang , Alan A. Luo , Fan Zhang

Recycling aluminum alloys provides significant economic and environmental advantages, yet the formation of Fe-containing intermetallic phases, particularly the brittle β-AlFeSi phase, in secondary (recycled) aluminum alloys presents challenges to their mechanical and corrosion properties. This study investigates the role of Cr and Mn additions in suppressing these detrimental phases in the Al-Si-Fe system based on CALPHAD modeling and experimental validation. The findings highlight the effectiveness of CALPHAD simulations in accurately predicting as-cast microstructures and sludge formation temperatures for the alloys examined in this study, as well as those reported in the literature. The addition of Cr and Mn promotes the stabilization of the α-Al₁₅M₃Si₂ phase and inhibits the formation of the detrimental β-AlFeSi phase. Furthermore, virtual experiments were carried out to identify optimal compositional and thermal conditions for efficient recycling. A model relating Fe content to optimal Cr and Mn additions for industrial recycling, expressed as

w (F e) = \sqrt{0.9 * {w (M n)}^{2} + 0.4 * {w (C r)}^{2}} + 0.4

is proposed to guide compositional adjustments. This integrated approach, coupling experimental validation with thermodynamic modeling, highlights the effectiveness of CALPHAD in addressing the Fe impurity challenges and enhancing the sustainability of aluminum alloy recycling.

再生铝合金具有显著的经济和环境优势，但二次（再生）铝合金中含铁金属间相的形成，特别是脆性β-AlFeSi相，对其机械性能和腐蚀性能提出了挑战。本研究基于CALPHAD模型和实验验证，探讨了Cr和Mn的添加对Al-Si-Fe体系中这些有害相的抑制作用。研究结果强调了CALPHAD模拟在准确预测铸态微观结构和污泥形成温度方面的有效性，这些合金在本研究中检测到，以及在文献中报道的。Cr和Mn的加入促进了α-Al15M3Si2相的稳定，抑制了有害相β-AlFeSi的形成。此外，还进行了虚拟实验，以确定有效回收的最佳成分和热条件。提出了一个有关铁含量与工业回收中Cr和Mn最佳添加量的模型，表示为w(Fe)=0.9∗w(Mn)2+0.4∗w(Cr)2+0.4，以指导成分调整。这种综合方法，将实验验证与热力学建模相结合，突出了CALPHAD在解决铁杂质挑战和增强铝合金回收可持续性方面的有效性。

{"title":"CALPHAD-guided suppression of detrimental Fe-containing phases in secondary aluminum alloys","authors":"Chuan Zhang , Alan A. Luo , Fan Zhang","doi":"10.1016/j.calphad.2025.102830","DOIUrl":"10.1016/j.calphad.2025.102830","url":null,"abstract":"<div><div>Recycling aluminum alloys provides significant economic and environmental advantages, yet the formation of Fe-containing intermetallic phases, particularly the brittle β-AlFeSi phase, in secondary (recycled) aluminum alloys presents challenges to their mechanical and corrosion properties. This study investigates the role of Cr and Mn additions in suppressing these detrimental phases in the Al-Si-Fe system based on CALPHAD modeling and experimental validation. The findings highlight the effectiveness of CALPHAD simulations in accurately predicting as-cast microstructures and sludge formation temperatures for the alloys examined in this study, as well as those reported in the literature. The addition of Cr and Mn promotes the stabilization of the α-Al<sub>15</sub>M<sub>3</sub>Si<sub>2</sub> phase and inhibits the formation of the detrimental β-AlFeSi phase. Furthermore, virtual experiments were carried out to identify optimal compositional and thermal conditions for efficient recycling. A model relating Fe content to optimal Cr and Mn additions for industrial recycling, expressed as <span><math><mrow><mi>w</mi><mrow><mo>(</mo><mrow><mi>F</mi><mi>e</mi></mrow><mo>)</mo></mrow><mo>=</mo><msqrt><mrow><mn>0.9</mn><mo>∗</mo><msup><mrow><mi>w</mi><mrow><mo>(</mo><mrow><mi>M</mi><mi>n</mi></mrow><mo>)</mo></mrow></mrow><mn>2</mn></msup><mo>+</mo><mn>0.4</mn><mo>∗</mo><msup><mrow><mi>w</mi><mrow><mo>(</mo><mrow><mi>C</mi><mi>r</mi></mrow><mo>)</mo></mrow></mrow><mn>2</mn></msup></mrow></msqrt><mo>+</mo><mn>0.4</mn></mrow></math></span> is proposed to guide compositional adjustments. This integrated approach, coupling experimental validation with thermodynamic modeling, highlights the effectiveness of CALPHAD in addressing the Fe impurity challenges and enhancing the sustainability of aluminum alloy recycling.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102830"},"PeriodicalIF":1.9,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143839096","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

Interdiffusion coefficients and atomic mobilities in the bcc phase of the Ti-Fe-Mo system Ti-Fe-Mo体系bcc相的相互扩散系数和原子迁移率

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-04-15 DOI: 10.1016/j.calphad.2025.102829

Hongyu Zhang , Zhe Yuan , Fali Liu , Weimin Bai , Yuan Yuan , Maohua Rong , Jiang Wang , Ligang Zhang , Libin Liu

Establishing the atomic mobility database for the Ti-Fe-Mo system is essential for analyzing and simulating diffusion-controlled processes in novel low-cost biomedical titanium alloys. In this study, twelve sets of diffusion couples were prepared at annealing temperatures of 1273 K, 1323 K, and 1373 K, with annealing time of 24 h, 10 h, and 6 h, respectively. The compositional distance profiles at the diffusion couple interfaces were measured using an Electro Probe Micro-Analysis (EPMA). Numerical inverse methods were applied to calculate diffusion coefficients in a high-throughput method, complemented by the Matano-Kirkaldy approach to determine diffusion coefficients at diffusion couple intersections. The results from both methods demonstrated strong agreement. Based on accurate thermodynamic descriptions and diffusion coefficients, the kinetic parameters of the Ti-Fe-Mo sub-binary systems were re-evaluated. Using HitDIC software in conjunction with compositional distance profiles, the atomic mobility database for this system was ultimately established. Additionally, the frequency factor and activation energy, vary with composition, can be derived using the Arrhenius equation.

建立Ti-Fe-Mo体系的原子迁移率数据库是分析和模拟新型低成本医用钛合金扩散控制过程的基础。本研究在1273 K、1323 K和1373 K的退火温度下制备了12组扩散偶，退火时间分别为24 h、10 h和6 h。利用电探针微分析（EPMA）测量了扩散偶界面处的成分距离分布。采用数值反演方法计算高通量扩散系数，辅以Matano-Kirkaldy方法确定扩散偶交点处的扩散系数。两种方法的结果显示出强烈的一致性。基于精确的热力学描述和扩散系数，重新计算了Ti-Fe-Mo亚二元体系的动力学参数。利用HitDIC软件结合组分距离分布图，最终建立了该系统的原子迁移率数据库。此外，频率因子和活化能随组分的变化，可以用Arrhenius方程推导出来。

{"title":"Interdiffusion coefficients and atomic mobilities in the bcc phase of the Ti-Fe-Mo system","authors":"Hongyu Zhang , Zhe Yuan , Fali Liu , Weimin Bai , Yuan Yuan , Maohua Rong , Jiang Wang , Ligang Zhang , Libin Liu","doi":"10.1016/j.calphad.2025.102829","DOIUrl":"10.1016/j.calphad.2025.102829","url":null,"abstract":"<div><div>Establishing the atomic mobility database for the Ti-Fe-Mo system is essential for analyzing and simulating diffusion-controlled processes in novel low-cost biomedical titanium alloys. In this study, twelve sets of diffusion couples were prepared at annealing temperatures of 1273 K, 1323 K, and 1373 K, with annealing time of 24 h, 10 h, and 6 h, respectively. The compositional distance profiles at the diffusion couple interfaces were measured using an Electro Probe Micro-Analysis (EPMA). Numerical inverse methods were applied to calculate diffusion coefficients in a high-throughput method, complemented by the Matano-Kirkaldy approach to determine diffusion coefficients at diffusion couple intersections. The results from both methods demonstrated strong agreement. Based on accurate thermodynamic descriptions and diffusion coefficients, the kinetic parameters of the Ti-Fe-Mo sub-binary systems were re-evaluated. Using HitDIC software in conjunction with compositional distance profiles, the atomic mobility database for this system was ultimately established. Additionally, the frequency factor and activation energy, vary with composition, can be derived using the Arrhenius equation.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102829"},"PeriodicalIF":1.9,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143829649","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

Investigation of diffusivities and mechanical properties in BCC Ti rich Ti-Zr-Ta system BCC富Ti Ti- zr - ta体系的扩散系数和力学性能研究

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2025-04-06 DOI: 10.1016/j.calphad.2025.102827

Yuwei Ning , Fali Liu , Xiaoma Tao , Guanglong Xu , Hongmei Chen , Yifang Ouyang , Yong Du

In this work, a combination of diffusion couple technique and nanoindentation were employed to investigate the diffusion behaviors and mechanical properties of Ti-Zr-Ta alloys annealed at 1373 K for 26 h. The experiments focused on Ti-rich body-centered cubic (BCC) Ti-Zr-Ta ternary alloys. Diffusion coefficients were determined using the Whittle-Green and generalized Hall methods, while nanoindentation was utilized to characterize Young's modulus and hardness of the alloys. The results indicate that the diffusion rate of Zr is considerably higher than that of Ta, and the diffusion rate of both elements exhibits a strong dependence on concentration. The mechanical testing results demonstrate a significant increase in the hardness and Young's modulus of the alloy as the Ta content increases. In contrast, the Zr content shows a relatively limited effect on hardness and Young's modulus. These results provide an essential reference for further optimization of the microstructure and mechanical properties of Ti-Zr-Ta alloys at elevated temperatures.

本文采用扩散偶技术和纳米压痕相结合的方法，研究了Ti-Zr-Ta合金在1373 K退火26 h后的扩散行为和力学性能。扩散系数采用Whittle-Green法和广义Hall法测定，合金的杨氏模量和硬度采用纳米压痕法表征。结果表明，Zr的扩散速率明显高于Ta，且两种元素的扩散速率均表现出较强的浓度依赖性。力学试验结果表明，随着Ta含量的增加，合金的硬度和杨氏模量显著增加。相反，Zr含量对硬度和杨氏模量的影响相对有限。这些结果为进一步优化Ti-Zr-Ta合金的高温组织和力学性能提供了重要的参考。

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引用次数: 0

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