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CALPHAD modeling of κ- carbide dual ordering in Fe-Al-C ternary alloys Fe-Al-C三元合金中κ-碳化物双排序的CALPHAD建模
IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-28 DOI: 10.1016/j.calphad.2024.102749
Kyaw Hla Saing Chak , Julia Medvedeva , Yijia Gu
A novel four-sublattice model for the κ phase, denoted as (Fe, Al)3(Fe, Al)1(C, Va)1(C, Va)3 was proposed to improve the thermodynamic prediction, such as equilibrium composition, phase stability of κ-carbide in Fe-Al-C system. The sublattice model explains the transformation from the disordered FCC solid solution to the ordered κ-carbide via concurrent ordering of substitutional and interstitial atoms. The dual ordering model can restrict the irregular contribution of configurational entropy arising at 20 at% C composition, which is an issue with the existing thermodynamic databases. For the CALPHAD assessment, κ-carbide was considered as a single, individual phase that is in equilibrium with the liquid, austenite (γ), ferrite (α) or other intermetallic and carbide phases in the Fe-Al-C system. The formation energy calculated from density functional theory (DFT) showed that Fe3Al–L12 phase is energetically more favorable than the Fe3AlC–E21 phase, and C atoms in sublattice IV are not energetically favorable at all. The assessed parameters provided better accuracy than the existing database in the calculations of isothermal sections, liquidus projection, invariant reactions, and low-temperature phase compositions. The model is highly suitable for the low temperature (<800 °C) phase predictions. Thus, the improved Fe-Al-C model lays the foundation for the thermodynamic and kinetic studies of κ-carbide for designing new Fe-Mn-Al-C alloys and optimizing the heat treatment processes.
为了改进热力学预测,如平衡组成、Fe-Al-C 体系中κ-碳化物的相稳定性,提出了一种新的κ相四亚晶格模型,即 (Fe, Al)3(Fe, Al)1(C, Va)1(C, Va)3 。亚晶格模型解释了通过取代原子和间隙原子的同时有序化,从无序的 FCC 固溶体转变为有序的κ-碳化物的过程。双有序模型可以限制在 20 at% C 成分时产生的构型熵的不规则贡献,而这正是现有热力学数据库的一个问题。在进行 CALPHAD 评估时,κ-碳化物被视为与液体、奥氏体 (γ)、铁素体 (α)或 Fe-Al-C 体系中其他金属间相和碳化物相平衡的单一单相。密度泛函理论(DFT)计算的形成能表明,Fe3Al-L12 相比 Fe3AlC-E21 相在能量上更有利,而亚晶格 IV 中的 C 原子在能量上完全不利。在等温截面、液相投影、不变反应和低温相组成的计算中,所评估的参数比现有数据库提供了更好的精度。该模型非常适合低温(800 °C)相预测。因此,改进后的 Fe-Al-C 模型为κ-碳化物的热力学和动力学研究奠定了基础,有助于设计新的 Fe-Mn-Al-C 合金和优化热处理工艺。
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引用次数: 0
Modified embedded-atom method interatomic potentials for the V-X (X= Cr, Fe) binary and CoCrFeNiTiV multinary alloys V-X(X= Cr,Fe)二元合金和 CoCrFeNiTiV 多元合金的修正嵌入原子法原子间位势
IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-27 DOI: 10.1016/j.calphad.2024.102753
Ahmad Ostovari Moghaddam , Rahele Fereidonnejad , Dmitry Mikhailov , Mohammad Moaddeli , Evgeny Trofimov
Interatomic potentials based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) have been developed for Fe-V and Cr-V binary alloys. The structural, mechanical and thermodynamic properties of various stable and metastable phases in Fe-V and Cr-V binary systems were calculated by molecular dynamic (MD) simulation using the developed 2NN-MEAM potentials. A good consistency between the MD-calculated data and the experimental data or first-principles calculations was obtained. The potentials were further employed to predict several chemically complex intermetallic alloys (CCIAs) with stable B2 and L12 ordered structures in CoCrFeNiTiV system. Finally, this work pave the way to investigate the atomic scale physical metallurgy of V-containing and chemically complex intermetallic alloys and adjust their composition and microstructure to meet the specific requirements entailed in advanced applications.
针对铁-V 和铬-V 二元合金开发了基于第二近邻修正嵌入原子法(2NN-MEAM)的原子间位势。利用所开发的 2NN-MEAM 电位,通过分子动力学(MD)模拟计算了 Fe-V 和 Cr-V 二元合金体系中各种稳定相和蜕变相的结构、机械和热力学性质。MD 计算数据与实验数据或第一原理计算结果具有良好的一致性。该势垒还被进一步用于预测 CoCrFeNiTiV 体系中具有稳定 B2 和 L12 有序结构的几种化学复杂金属间合金(CCIAs)。最后,这项工作为研究含 V 和化学复杂金属间合金的原子尺度物理冶金学以及调整其成分和微观结构以满足先进应用的特定要求铺平了道路。
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引用次数: 0
Thermodynamic assessment of the Ce-Rh system by the combination of ab-initio calculations and the CALPHAD approach 结合模拟计算和 CALPHAD 方法对 Ce-Rh 系统进行热力学评估
IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-26 DOI: 10.1016/j.calphad.2024.102747
H. Bouchta , N. Selhaoui , D.O. Poletaev , M.A. Boukideur , A. Bendarma , S. Kardellass , A. Marjaoui , M. Zanouni , A. Khadija
The standard enthalpies of formation in this work have been measured calculated by First -principles calculations within DFT (density functional theory) for the metal compounds in the Ce-Rh system. Thermodynamic data and phase diagram information obtained from the literature were used as the input for a CALPHAD-type optimization and Thermo-Calc software of the Ce-Rh.
The Ce-Rh phase diagram contains seven intermetallic compounds: Ce7Rh3, Ce5Rh3, Ce3Rh2, Ce5Rh4, CeRh, CeRh2 and CeRh3. All these phases were stoichiometric; The associated model concerning the phase equilibria, could accurately describe the full compositional range and the thermodynamic data input with CeRh as associate. The thermodynamic parameters of all intermetallic compounds were modeled by the Neumann-Kopp principle. The value of the temperature-dependent contributions to the individual Gibbs energies was used for all compounds. A fairly good agreement with all values of the enthalpies of formation calculated in this work using the VASP and data available in the literature. ultimately, a set of self-consistent thermodynamic parameters for the Ce-Rh system was obtained.
本研究中的标准形成焓是通过 DFT(密度泛函理论)第一性原理计算得出的,适用于 Ce-Rh 系统中的金属化合物。从文献中获得的热力学数据和相图信息被用作 Ce-Rh 的 CALPHAD 类型优化和 Thermo-Calc 软件的输入:Ce-Rh 相图包含七种金属间化合物:Ce7Rh3、Ce5Rh3、Ce3Rh2、Ce5Rh4、CeRh、CeRh2 和 CeRh3。所有这些相都是化学计量的;有关相平衡的相关模型可以准确地描述全部成分范围和以 CeRh 为关联物输入的热力学数据。所有金属间化合物的热力学参数都是根据 Neumann-Kopp 原理建模的。所有化合物都采用了各吉布斯能随温度变化的贡献值。最终,获得了一套自洽的 Ce-Rh 系统热力学参数。
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引用次数: 0
Data-driven study of the enthalpy of mixing in the liquid phase 液相混合焓的数据驱动研究
IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-25 DOI: 10.1016/j.calphad.2024.102745
Guillaume Deffrennes , Bengt Hallstedt , Taichi Abe , Quentin Bizot , Evelyne Fischer , Jean-Marc Joubert , Kei Terayama , Ryo Tamura
The enthalpy of mixing in the liquid phase is a thermodynamic property reflecting interactions between elements that is key to predict phase transformations. Widely used models exist to predict it, but they have never been systematically evaluated. To address this, we collect a large amount of enthalpy of mixing data in binary liquids from a review of about 1000 thermodynamic evaluations. This allows us to clarify the prediction accuracy of Miedema's model which is state-of-the-art. We show that more accurate predictions can be obtained from a machine learning model based on LightGBM, and we provide them in 2415 binary systems. The data we collect also allows us to evaluate another empirical model to predict the excess heat capacity that we apply to 2211 binary liquids. We then extend the data collection to ternary metallic liquids and find that, when mixing is exothermic, extrapolations from the binary systems by Muggianu's model systematically lead to slight overestimations of roughly 10 % close to the equimolar composition. Therefore, our LightGBM model can provide reasonable estimates for ternary alloys and, by extension, for multicomponent alloys. Our findings extracted from rich datasets can be used to feed thermodynamic, empirical and machine learning models for material development. Our data, predictions, and code to generate machine learning descriptors from thermodynamic properties are all made available.
液相混合焓是一种反映元素间相互作用的热力学性质,是预测相变的关键。目前已有广泛使用的模型来预测它,但从未对它们进行过系统评估。为了解决这个问题,我们从大约 1000 次热力学评估中收集了大量二元液体的混合焓数据。这使我们能够明确目前最先进的 Miedema 模型的预测精度。我们表明,基于 LightGBM 的机器学习模型可以获得更准确的预测结果,我们还提供了 2415 个二元体系的预测结果。我们收集的数据还允许我们对另一个预测过剩热容量的经验模型进行评估,该模型适用于 2211 种二元液体。然后,我们将数据收集扩展到三元金属液体,并发现当混合放热时,根据 Muggianu 模型从二元系统推断出的结果会在接近等摩尔组成时略微高估约 10%。因此,我们的 LightGBM 模型可以为三元合金提供合理的估计值,进而为多组分合金提供合理的估计值。我们从丰富的数据集中提取的研究结果可用于为材料开发的热力学、经验和机器学习模型提供支持。我们的数据、预测以及从热力学特性生成机器学习描述符的代码均已公布。
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引用次数: 0
Vaporisation thermodynamic studies over and biphasic regions of U-Sn system using high temperature mass spectrometry 利用高温质谱法对铀-硒体系的蒸发热力学和双相区进行研究
IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-24 DOI: 10.1016/j.calphad.2024.102751
V. Venkata Trinadh , P. Manikandan , Suranjan Bera , C.V.S. Brahmananda Rao
High-temperature vaporisation thermodynamic studies over <U3Sn7(cr) + USn2(cr)> and <USn2(cr) + USn(cr)> two-phase regions were carried out by employing Knudsen Effusion Mass Spectrometry (KEMS) in the temperature range 1148–1465 and 1222–1471 K, respectively. Sn(g) was the only species observed in the mass spectra of the equilibrium vapour phase over both the biphasic regions. The partial pressure-temperature relations of Sn(g) were deduced as
log(pSn/Pa) = (−15,737 ± 73)/(T/K)) + (9.52 ± 0.06) (1148–1465 K) <U3Sn7(cr) + USn2(cr)> and
log(pSn/Pa) = (−16,151 ± 67)/(T/K)) + (9.70 ± 0.05) (1222–1471 K) <USn2(cr) + USn(cr)>
Using p-T relations, the enthalpies of the following heterogeneous reaction equilibria were evaluated by the second law method: U3Sn7(cr) = 3USn2(cr) + Sn(g) and USn2(cr) = USn(cr) + Sn(g). Subsequently, the Gibbs energies of the formation of U3Sn7(cr) and USn2(cr) were derived. Knudsen effusion mass spectrometric studies over these two biphasic regions are being reported for the first time.
在 1148-1465 K 和 1222-1471 K 温度范围内,分别采用克努森喷射质谱法(KEMS)对 <U3Sn7(cr)+USn2(cr)>和 <USn2(cr)+USn(cr)>两相区进行了高温汽化热力学研究。在这两个双相区的平衡气相质谱中,Sn(g) 是唯一被观测到的物种。Sn(g) 的分压-温度关系推导为:log(pSn/Pa) = (-15,737 ± 73)/(T/K))+ (9.52 ± 0.06) (1148-1465 K) <U3Sn7(cr) + USn2(cr)> andlog(pSn/Pa) = (-16,151 ± 67)/(T/K))+ (9.70 ± 0.05) (1222-1471 K) <USn2(cr)+USn(cr)>利用 p-T 关系,用第二定律法评估了下列异相反应平衡焓:U3Sn7(cr) = 3USn2(cr) + Sn(g) 和 USn2(cr) = USn(cr) + Sn(g)。随后,得出了形成 U3Sn7(cr) 和 USn2(cr) 的吉布斯能。对这两个双相区域的努森流出质谱研究是首次报道。
{"title":"Vaporisation thermodynamic studies over <U3Sn7(cr) + USn2(cr)> and <USn2(cr) + USn(cr)> biphasic regions of U-Sn system using high temperature mass spectrometry","authors":"V. Venkata Trinadh ,&nbsp;P. Manikandan ,&nbsp;Suranjan Bera ,&nbsp;C.V.S. Brahmananda Rao","doi":"10.1016/j.calphad.2024.102751","DOIUrl":"10.1016/j.calphad.2024.102751","url":null,"abstract":"<div><div>High-temperature vaporisation thermodynamic studies over &lt;U<sub>3</sub>Sn<sub>7</sub>(cr) + USn<sub>2</sub>(cr)&gt; and &lt;USn<sub>2</sub>(cr) + USn(cr)&gt; two-phase regions were carried out by employing Knudsen Effusion Mass Spectrometry (KEMS) in the temperature range 1148–1465 and 1222–1471 K, respectively. Sn(g) was the only species observed in the mass spectra of the equilibrium vapour phase over both the biphasic regions. The partial pressure-temperature relations of Sn(g) were deduced as</div><div>log(p<sub>Sn</sub>/Pa) = (−15,737 ± 73)/(T/K)) + (9.52 ± 0.06) (1148–1465 K) &lt;U<sub>3</sub>Sn<sub>7</sub>(cr) + USn<sub>2</sub>(cr)&gt; and</div><div>log(p<sub>Sn</sub>/Pa) = (−16,151 ± 67)/(T/K)) + (9.70 ± 0.05) (1222–1471 K) &lt;USn<sub>2</sub>(cr) + USn(cr)&gt;</div><div>Using p-T relations, the enthalpies of the following heterogeneous reaction equilibria were evaluated by the second law method: U<sub>3</sub>Sn<sub>7</sub>(cr) = 3USn<sub>2</sub>(cr) + Sn(g) and USn<sub>2</sub>(cr) = USn(cr) + Sn(g). Subsequently, the Gibbs energies of the formation of U<sub>3</sub>Sn<sub>7</sub>(cr) and USn<sub>2</sub>(cr) were derived. Knudsen effusion mass spectrometric studies over these two biphasic regions are being reported for the first time.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102751"},"PeriodicalIF":1.9,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142314922","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
Thermodynamic coupling and interfacial non-equilibrium in a finite-diffusion model of microsegregation 微分离有限扩散模型中的热力学耦合与界面非平衡
IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-24 DOI: 10.1016/j.calphad.2024.102744
Christopher A. Hareland, Peter W. Voorhees
We introduce both CALPHAD coupling and interfacial non-equilibrium to a model of microsegregation that accounts for finite diffusion. The approach can also be used to perform Gulliver–Scheil calculations using a kinetic phase diagram, which would normally involve solving an underdetermined system of equations. The non-equilibrium finite-diffusion model is first applied to the Ag–15wt.%Cu system, where we find that previously reported experimental measurements can be completely described with the full non-linear phase diagram and the choice of appropriate kinetic constitutive parameters, indicating that the effects of finite liquid diffusion remain significant under processing conditions relevant to additive manufacturing. The model is enhanced to account for multiple phases forming from the liquid and then applied to a multicomponent Co-base superalloy, showing that finite liquid diffusion can influence both the compositions and fractions of secondary solid phases.
我们将 CALPHAD 耦合和界面非平衡引入到一个考虑了有限扩散的微分离模型中。该方法还可用于使用动力学相图进行 Gulliver-Scheil 计算,这通常需要求解一个未定方程组。我们首先将非平衡有限扩散模型应用于 Ag-15wt.%Cu 体系,发现之前报告的实验测量结果完全可以用完整的非线性相图和选择适当的动力学构成参数来描述,这表明在与增材制造相关的加工条件下,有限液体扩散的影响仍然很大。对该模型进行了改进,以考虑从液体中形成的多相,然后将其应用于多组分钴基超级合金,结果表明有限液体扩散会影响二次固相的成分和比例。
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引用次数: 0
Thermodynamic modeling of phase diagrams in La2O3-SiO2, Dy2O3-SiO2 and Er2O3-SiO2 systems La2O3-SiO2 、Dy2O3-SiO2 和 Er2O3-SiO2 体系相图的热力学建模
IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-19 DOI: 10.1016/j.calphad.2024.102750
Kexin Qi , Caixia Liao , Zhipeng Pi, Fan Zhang

Thermodynamic modeling of the La2O3-SiO2, Dy2O3-SiO2 and Er2O3-SiO2 systems is part of a broader effort to obtain thermodynamic databases of the rare earth silicates that can help offer insight on designing the environmental barrier coatings in gas turbine engines. The main aim of the present work is to focus on obtaining a set of self-consistent thermodynamic parameters of La2O3-SiO2, Dy2O3-SiO2 and Er2O3-SiO2 systems. The ionic two-sublattice model was accepted to express the liquid phase, and all the binary phases were described as stoichiometric compounds due to the negligible solubility. After a critical literature review on the experimental phase diagrams data and thermodynamic properties for the La2O3-SiO2, Dy2O3-SiO2 and Er2O3-SiO2 systems, thermodynamic optimizations were performed by means of the CALPHAD (CALculation of PHAse Diagram) method. The modeling was done using Thermo-Calc software with PARROT module. The comprehensive comparison between the experimental results and our calculations exhibits that the calculated phase diagrams and thermodynamic properties were in good agreement with the available experimental data, except for experimental data with doubtful quality. This means that our thermodynamic descriptions were reasonable and could provide a reliable basis for thermodynamic calculations in RE2O3-SiO2-based higher-order systems.

对 La2O3-SiO2、Dy2O3-SiO2 和 Er2O3-SiO2 系统进行热力学建模是获取稀土硅酸盐热力学数据库的广泛努力的一部分,该数据库有助于深入了解燃气涡轮发动机环境屏障涂层的设计。本研究的主要目的是获取一组 La2O3-SiO2、Dy2O3-SiO2 和 Er2O3-SiO2 系统的自洽热力学参数。由于溶解度可忽略不计,所有二元相都被描述为化学计量化合物。在对 La2O3-SiO2、Dy2O3-SiO2 和 Er2O3-SiO2 系统的实验相图数据和热力学性质进行了严格的文献审查后,采用 CALPHAD(PHAse Diagram 的计算)方法进行了热力学优化。建模是使用带有 PARROT 模块的 Thermo-Calc 软件进行的。实验结果与我们的计算结果的综合比较表明,除质量可疑的实验数据外,计算得出的相图和热力学性质与现有的实验数据十分吻合。这说明我们的热力学描述是合理的,可以为基于 RE2O3-SiO2 的高阶系统的热力学计算提供可靠的依据。
{"title":"Thermodynamic modeling of phase diagrams in La2O3-SiO2, Dy2O3-SiO2 and Er2O3-SiO2 systems","authors":"Kexin Qi ,&nbsp;Caixia Liao ,&nbsp;Zhipeng Pi,&nbsp;Fan Zhang","doi":"10.1016/j.calphad.2024.102750","DOIUrl":"10.1016/j.calphad.2024.102750","url":null,"abstract":"<div><p>Thermodynamic modeling of the La<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub>, Dy<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub> and Er<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub> systems is part of a broader effort to obtain thermodynamic databases of the rare earth silicates that can help offer insight on designing the environmental barrier coatings in gas turbine engines. The main aim of the present work is to focus on obtaining a set of self-consistent thermodynamic parameters of La<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub>, Dy<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub> and Er<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub> systems. The ionic two-sublattice model was accepted to express the liquid phase, and all the binary phases were described as stoichiometric compounds due to the negligible solubility. After a critical literature review on the experimental phase diagrams data and thermodynamic properties for the La<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub>, Dy<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub> and Er<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub> systems, thermodynamic optimizations were performed by means of the CALPHAD (CALculation of PHAse Diagram) method. The modeling was done using Thermo-Calc software with PARROT module. The comprehensive comparison between the experimental results and our calculations exhibits that the calculated phase diagrams and thermodynamic properties were in good agreement with the available experimental data, except for experimental data with doubtful quality. This means that our thermodynamic descriptions were reasonable and could provide a reliable basis for thermodynamic calculations in RE<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub>-based higher-order systems.</p></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102750"},"PeriodicalIF":1.9,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142270902","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
Classified dataset, regression and machine learning modeling for prediction of phase transformation temperatures in steels 用于预测钢中相变温度的分类数据集、回归和机器学习模型
IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-18 DOI: 10.1016/j.calphad.2024.102748
Jinlei Lu, Guanglong Xu, Fuwen Chen, Yuwen Cui

The prediction of the characteristic Martensite Start (Ms) temperature and Austenitic Nose Tip Temperature (ANTT) in steels is of scientific and technological importance; however, it faces significant challenges due to multiphysical complexity.

In this study, we introduced a structured framework for data classification and hierarchical iterations aimed at predicting Ms (Martensite start temperature) and ANTT (Austenite non-transforming temperature). This framework was incorporated into two optimization models, leading to enhancements in accuracy, extrapolation capabilities, and generalization performance. First, we classified the collected Ms datasets hierarchically based on the alloying elements presented in steels, including carbon, austenite stabilizers, non-austenitization elements, and data credibility. Regression analyses of Ms temperatures concerning chemical compositions were then carried out using phenomenological variables from binary systems to multi-component systems in alignment with the spirit of CALPHAD modeling, which is renowned for its robust extrapolation abilities. By iteratively fitting the hierarchically classified datasets and implementing hierarchical iterations, we developed the CALPHAD-guided phenomenological variable (CGPV) Ms regression model. This model achieved improved accuracy levels, with R2 values of 0.9 for training and 0.87 for testing, surpassing most conventional regression models that do not account for compositional interactions. Furthermore, the CALPHAD-guided machine learning (CGML) model, constructed based on the classified datasets and hierarchical iterations but without utilizing phenomenological variables, demonstrated strong performance with R2 values of 0.98 and 0.86 for training and testing, respectively. The CGML model was demonstrated not only to reliably filter out problematic data in a dataset but also to unveil the unnoticed coupling between carbon and other alloying elements on Ms. Finally, the CGML method has been readily transferred to predict ANTT with high accuracy as well.

预测钢材中的马氏体起始温度(Ms)和奥氏体鼻尖温度(ANTT)具有重要的科学和技术意义;然而,由于多重物理复杂性,预测工作面临着巨大挑战。该框架被纳入两个优化模型,从而提高了准确性、外推能力和泛化性能。首先,我们根据钢中的合金元素(包括碳、奥氏体稳定剂、非奥氏体化元素和数据可信度)对收集的 Ms 数据集进行了分级分类。然后,利用从二元体系到多组分体系的现象变量,对有关化学成分的 Ms 温度进行回归分析,这与 CALPHAD 建模的精神是一致的,CALPHAD 以其强大的外推能力而著称。通过迭代拟合分层分类数据集和实施分层迭代,我们开发出了 CALPHAD 引导的现象学变量(CGPV)Ms 回归模型。该模型提高了准确度,训练的 R2 值为 0.9,测试的 R2 值为 0.87,超过了大多数不考虑成分相互作用的传统回归模型。此外,基于分类数据集和分层迭代构建的 CALPHAD 引导的机器学习(CGML)模型表现出色,训练和测试的 R2 值分别为 0.98 和 0.86。结果表明,CGML 模型不仅能可靠地过滤掉数据集中的问题数据,还能揭示出 Ms 上碳与其他合金元素之间未被注意到的耦合关系。
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引用次数: 0
An experimental study and thermodynamic evaluation of the Ti-poor part of the Ni−Ti−Ru ternary system 镍钛钌三元体系贫钛部分的实验研究和热力学评估
IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-13 DOI: 10.1016/j.calphad.2024.102741
Dupei Ma , Lunjun Gong , Zhi Li , Jingxian Hu , Fucheng Yin , Yu Wu , Yan Liu

The isothermal section at 900 °C of the Ti-poor part of the Ni−Ti−Ru ternary system was measured experimentally, combined with SEM-EDS, XRD, TEM and DSC techniques. Four three-phase equilibria regions were confirmed at 900 °C isothermal section and a ternary compound τ with Face-centered-cubic structure can existed stably. The isothermal section at 900 °C measured in this study and the experimental data from our previous work were adopted in the present optimization. The calculated Ni−Ti−Ru ternary system was summarily presented in the form of isothermal sections, liquids projection and reaction scheme, with appropriate comparisons with available experimental data.

结合 SEM-EDS、XRD、TEM 和 DSC 技术,通过实验测量了镍钛钌三元体系贫钛部分在 900 °C 时的等温截面。在 900 °C等温截面上确认了四个三相平衡区域,并且具有面心立方结构的三元化合物 τ 可以稳定存在。本研究中测得的 900 °C 等温截面和我们之前工作中的实验数据被采用于本次优化。计算得出的镍钛钌三元体系以等温截面、液体投影和反应方案的形式进行了总结,并与现有的实验数据进行了适当的比较。
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引用次数: 0
Thermodynamic assessment of the Co-Cr-Fe-Ni quaternary system and diffusion study of its fcc phase Co-Cr-Fe-Ni 四元体系的热力学评估及其 fcc 相的扩散研究
IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-12 DOI: 10.1016/j.calphad.2024.102746
Genfeng Shang, Yuqin Xing, Zi-Tian Zhang, Xiao-Gang Lu

As a core of the high entropy alloys, the Co-Cr-Fe-Ni system has been widely investigated. In the present work, the thermodynamics of the Co-Cr-Fe-Ni system and the atomic mobilities of its fcc phase have been evaluated by means of the CALPHAD approach. First-principles calculations were performed to obtain the total energies for the end-member compounds of the σ phase in the Co-Cr-Fe-Ni system. Combining with the experimental data and thermodynamic modeling of the sub-systems from the literature, a set of self-consistent thermodynamic parameters were derived and extrapolated to obtain a thermodynamic description of the Co-Cr-Fe-Ni quaternary system. In order to verify the accuracy of the model parameters, the phase equilibria of a series of the CoCrxFeNi alloys with different Cr contents were determined using DSC, BSE and XRD analysis. Subsequently, based on the diffusion experimental data, the atomic mobilities of the fcc Cr-Fe-Ni alloys were reassessed using the DICTRA software. A mobility database for the fcc Co-Cr-Fe-Ni quaternary system was constructed by directly extrapolating the atomic mobilities of all sub-systems, and comprehensive comparisons prove the consistency between the present assessments and the experiments. In addition to the direct extrapolation approach, extra four-body interaction parameters concerning all four components were added and assessed. The results demonstrate that the extra interaction contributions are ignorable, so that the direct extrapolation from the sub-systems to the quaternary system is feasible in the fcc Co-Cr-Fe-Ni quaternary system.

作为高熵合金的核心,Co-Cr-Fe-Ni 体系已被广泛研究。本研究采用 CALPHAD 方法评估了 Co-Cr-Fe-Ni 体系的热力学及其 fcc 相的原子迁移率。通过第一原理计算,获得了 Co-Cr-Fe-Ni 体系中 σ 相末端成员化合物的总能量。结合实验数据和文献中的子系统热力学模型,得出了一组自洽的热力学参数,并通过外推获得了 Co-Cr-Fe-Ni 四元体系的热力学描述。为了验证模型参数的准确性,使用 DSC、BSE 和 XRD 分析测定了一系列不同铬含量的 CoCrxFeNi 合金的相平衡。随后,根据扩散实验数据,使用 DICTRA 软件重新评估了 fcc 铬-铁-镍合金的原子迁移率。通过直接外推所有子系统的原子迁移率,构建了 fcc Co-Cr-Fe-Ni 四元体系的迁移率数据库,综合比较证明了本评估与实验之间的一致性。除了直接外推法之外,还增加并评估了有关所有四个成分的额外四体相互作用参数。结果表明,额外的相互作用贡献是可忽略的,因此在 fcc Co-Cr-Fe-Ni 四元系统中,从子系统直接外推到四元系统是可行的。
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Calphad-computer Coupling of Phase Diagrams and Thermochemistry
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