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Experimental and thermodynamic assessment of the Cu–In system 铜-铟系统的实验和热力学评估
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-05-03 DOI: 10.1016/j.calphad.2024.102700
Fu-Ling Chang, Yu-Hsin Lin, Han-Tang Hung, C.R. Kao

Owing to the low melting temperature and excellent mechanical properties, In is considered a potential low-temperature solder. However, the interfacial reaction between In and Cu substrates is still unclear, specifically regarding the stability of CuIn2. Although CuIn2 was often observed at the Cu–In thin film after long-term aging below 100 °C, it is considered as a metastable phase and has not been added into the Cu–In phase diagram yet. In this study, the stability of CuIn2 and the peritectoid reaction Cu11In9 + In → CuIn2 were established using the Cu/In diffusion couple, Cu–In alloy phase equilibria, and decomposition investigation of CuIn2. The peritectoid temperature was determined to be in the range of 110–105 °C. Finally, thermodynamic assessment was conducted based on the experimental data and the revised Cu–In phase diagram.

由于铟具有较低的熔化温度和优异的机械性能,因此被认为是一种潜在的低温焊料。然而,In 和铜基底之间的界面反应,特别是 CuIn2 的稳定性仍不清楚。虽然在低于 100 °C 的温度下长期老化后,经常能在铜铟薄膜上观察到 CuIn2,但它被认为是一种可转移相,尚未被添加到铜铟相图中。本研究利用 Cu/In 扩散耦合、Cu-In 合金相平衡和 CuIn2 的分解研究,确定了 CuIn2 的稳定性和包晶反应 Cu11In9 + In → CuIn2。确定包晶温度范围为 110-105 °C。最后,根据实验数据和修订后的 Cu-In 相图进行了热力学评估。
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引用次数: 0
Diffusion coefficients and atomic mobilities in the BCC phase of the Al–Nb–V system Al-Nb-V 系统 BCC 相中的扩散系数和原子迁移率
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-04-30 DOI: 10.1016/j.calphad.2024.102699
Karoline Elerbrock Borowski , Vitória de Melo Silveira , Nabil Chaia , Chuangye Wang , Ji-Cheng Zhao , Carlos Angelo Nunes , Gilberto Carvalho Coelho

Diffusion coefficients in the BCC phase of the Al–Nb–V ternary system are studied for the first time, including an assessment of the atomic mobilities. Ternary interdiffusion coefficients are obtained from the intersecting diffusion paths of several sets of diffusion couples that are annealed at both 1100 °C and 1200 °C. Existing experimental data from the pertinent binary systems are also employed for the assessments of atomic mobilities using the 1-parameter Z-Z-Z binary diffusion coefficient model developed by Zhong et al [1]. Interdiffusion coefficients in the BCC region of the Al–V system are also extracted through a forward-simulation analysis and incorporated into the mobility modeling. A complete description of diffusion in the BCC phase of the Al–Nb–V system is presented following the Binary and Cross-Binary Parameters Only (BCBPO) model developed by Zhong and Zhao [2]. Our data will be valuable input to diffusion-related simulation of refractory high entropy alloys containing aluminum.

首次研究了 Al-Nb-V 三元体系 BCC 相中的扩散系数,包括对原子迁移率的评估。三元相互扩散系数是从在 1100 °C 和 1200 °C 下退火的几组扩散偶的相交扩散路径中获得的。在评估原子迁移率时,还采用了相关二元体系的现有实验数据,并使用了 Zhong 等人[1] 开发的 1 参数 Z-Z-Z 二元扩散系数模型。此外,还通过正向模拟分析提取了 Al-V 体系 BCC 区域的相互扩散系数,并将其纳入迁移率模型中。根据 Zhong 和 Zhao [2] 开发的二元和交叉二元参数模型 (BCBPO),对 Al-Nb-V 体系 BCC 相中的扩散进行了完整描述。我们的数据将为含铝难熔高熵合金的扩散相关模拟提供有价值的信息。
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引用次数: 0
Interdiffusion in BCC_B2 Ni–Ti–V alloys at 1223K–1323K 1223K-1323K 时 BCC_B2 镍-钛-钒合金中的相互扩散
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-04-30 DOI: 10.1016/j.calphad.2024.102697
Zhiqiang Yu , Hongyu Zhang , Jing Zhong , Boliang Liu , Libin Liu , Ligang Zhang

Establishing a Ni–Ti–V system diffusion kinetics database contributes to a better understanding of the precipitation processes in shape memory alloys. In this paper, eleven sets of BCC_B2 Ni–Ti–V single-phase diffusion couples were prepared and annealed at temperatures of 1223 K, 1273 K, and 1323 K. The composition-distance curves were determined using the electron probe microstructure analysis technique. The interdiffusion coefficients were extracted using the HitDIC software, which is based on the numerical inverse method. The software demonstrated high accuracy in predicting the composition curves of the prepared diffusion couples. The interdiffusion coefficients inferred from the HitDIC software and the ones calculated by the Matano-Kirkaldy method achieved good agreement. This demonstrates the reliability and rationality of the evaluated interdiffusion coefficients. This study also investigated the composition and temperature dependencies of interdiffusion coefficients.

建立 Ni-Ti-V 系统扩散动力学数据库有助于更好地理解形状记忆合金的析出过程。本文制备了 11 组 BCC_B2 Ni-Ti-V 单相扩散偶,并在 1223 K、1273 K 和 1323 K 温度下进行退火。使用基于数值反演法的 HitDIC 软件提取了相互扩散系数。该软件在预测制备的扩散偶的成分曲线方面表现出很高的准确性。HitDIC 软件推断出的相互扩散系数与 Matano-Kirkaldy 方法计算出的相互扩散系数非常吻合。这证明了所评估的相互扩散系数的可靠性和合理性。本研究还对相互扩散系数的成分和温度依赖性进行了研究。
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引用次数: 0
Effect of ZrO2 on the phase relations for CaO-SiO2-TiO2 system related to efficient extraction of titanium from titania-bearing slag ZrO2 对 CaO-SiO2-TiO2 体系相关系的影响与从含钛渣中高效提取钛有关
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-04-28 DOI: 10.1016/j.calphad.2024.102698
Ningning Lv , Yuchao Qiu , Junjie Shi , Chang Su

The selective crystallization and phase separation process has been regarded as a promising process for the recycling of titanium from titania-bearing furnace slag, however, the composition modification mechanism still remains unclear due to the lack of fundamental thermodynamic data. In the present work, the influence of ZrO2 addition on the equilibrium phase relations and the 1400 °C isotherm for CaO-SiO2-TiO2 system were experimentally determined by using the high temperature equilibration-quenching technique, and Scanning Electron Microscopy-Energy Dispersive X-ray Spectrometry, and X-ray diffraction analysis. The equilibrium solid phases of rutile (TiO2), perovskite (CaTiO3), and tridymite (SiO2) are determined to be coexisting with the liquid phase. In addition, comparisons of present results with thermodynamic calculation by FactSage show significant discrepancies. The present work is important for enriching the thermodynamic database of titania-bearing slag oxide systems as well as optimizing the selective crystallization and phase separation process.

选择性结晶和相分离过程一直被视为从含钛炉渣中回收钛的一种前景广阔的工艺,但由于缺乏基本的热力学数据,其成分改变机制仍不清楚。本研究采用高温平衡-淬火技术、扫描电子显微镜-能量色散 X 射线光谱法和 X 射线衍射分析法,实验测定了 ZrO2 添加量对 CaO-SiO2-TiO2 体系平衡相关系和 1400 ℃ 等温线的影响。确定了金红石(TiO2)、透辉石(CaTiO3)和三菱锰矿(SiO2)的平衡固相与液相共存。此外,将本研究结果与 FactSage 的热力学计算结果进行比较,发现两者之间存在显著差异。本研究对丰富含二氧化钛矿渣氧化物体系的热力学数据库以及优化选择性结晶和相分离过程具有重要意义。
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引用次数: 0
Challenges in determining individual chemical potentials of system elements by Gibbs energy minimization 通过吉布斯能量最小化确定系统元素单个化学势的挑战
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-04-24 DOI: 10.1016/j.calphad.2024.102691
Kazuhisa Shobu

Accounting for the elusive gas phase in thermodynamic equilibrium calculations is demonstrated to be important for achieving accurate and unique determination of constituent element chemical potentials, when Gibbs energy minimization (GEM) encounter indeterminacy due to rank deficiency in mass-balance equations. The molar GEM of the equilibrium vapor phase offers a robust solution for unambiguously and accurately determining element chemical potentials. To enable this, a novel optimization method for mass-balance equation is presented, paving the way for reliable thermodynamic calculations.

当吉布斯能量最小化(GEM)因质量平衡方程的秩缺陷而遇到不确定性时,在热力学平衡计算中考虑难以捉摸的气相被证明对于准确和唯一地确定组成元素的化学势非常重要。平衡气相的摩尔 GEM 为准确无误地确定元素化学势提供了稳健的解决方案。为此,我们提出了一种新颖的质量平衡方程优化方法,为可靠的热力学计算铺平了道路。
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引用次数: 0
Phase equilibria in the Al–Fe–Mo system 铝-铁-钼体系中的相平衡
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-04-23 DOI: 10.1016/j.calphad.2024.102693
I. Fartushna , M. Bega , N. Novychenko , M. Bulanova

This paper presents the results of our comprehensive study of phase equilibria in the Al–Fe–Mo system using DTA, X-ray diffraction, SEM and electron probe microanalysis. The liquidus and solidus projections were constructed. It is shown that the ternary compound Al8FeMo3 (τ) melts congruently at >1500 °C and has a homogeneity range from 2 to 9 at.% Fe and from 23.5 to 25 at.% Mo. Isostructural phases (Mo), (αFe) and AlMo (W-type structure, cI2-Im-3m) at solidus temperatures form a continuous solid solution (αFe,Mo,AlMo). Unlike the AlMo binary phase, which is not retained by quenching, the ternary (αFe,Mo,AlMo) phase is easily quenched due to its lower decomposition temperature. Among the binary based phases, the Al8Fe5 (ε) phase has the widest homogeneity region, which extends up to 24 at.% Mo at solidus temperatures. It is shown that the addition of Mo stabilizes the Al8Fe5 (ε) phase, and the temperature of its formation in the ternary system increases to 1331 °C in contrast to 1234 °C in the binary. Moreover, according to XRD data, the Al8Fe5 (ε) phase in the ternary system has a rhombohedral structure of the Al8Cr5-type (hR78-R-3m), rather than cubic Cu5Zn8-type structure (cI52-I-43m), like the binary one. A new binary compound Al45Mo7 was identified for the first time. Its crystal structure is established as monoclinic Al45V7-type (mS104-C2/m) with the lattice parameters a = 20.534, b = 7.561, c = 10.910 Å, β = 107.33. It was shown to form by peritectic reaction L + Al5Mo ⇄ Al45Mo7 at ∼800 °C. Iron additions stabilize the Al4Mo phase, which in the binary system is stable above 942 °C.

本文介绍了我们利用 DTA、X 射线衍射、扫描电镜和电子探针显微分析对 Al-Fe-Mo 体系中的相平衡进行综合研究的结果。我们构建了液相和固相投影。结果表明,三元化合物 Al8FeMo3 (τ) 在 >1500 °C 下熔融一致,其均匀度范围为 2 至 9 % 的铁和 23.5 至 25 % 的钼。等结构相(钼)、(α铁)和铝钼(W 型结构,cI2-Im-3m)在固相温度下形成连续固溶体(α铁、钼、铝钼)。铝钼二元相在淬火后无法保留,而三元相(αFe,Mo,AlMo)则不同,由于其分解温度较低,因此很容易淬火。在以二元为基础的相中,Al8Fe5 (ε) 相具有最宽的均匀性区域,在凝固温度下可延伸至 24 at.% Mo。研究表明,钼的加入稳定了 Al8Fe5 (ε) 相,其在三元体系中的形成温度升至 1331 ℃,而在二元体系中为 1234 ℃。此外,根据 XRD 数据,三元体系中的 Al8Fe5 (ε) 相具有 Al8Cr5 型斜方体结构(hR78-R-3m),而不是像二元体系那样具有立方 Cu5Zn8 型结构(cI52-I-43m)。首次发现了一种新的二元化合物 Al45Mo7。其晶体结构被确定为单斜 Al45V7 型(mS104-C2/m),晶格参数 a = 20.534、b = 7.561、c = 10.910 Å、β = 107.33。它是在∼800 °C时通过包晶反应 L + Al5Mo ⇄ Al45Mo7 形成的。铁的加入稳定了 Al4Mo 相,在二元体系中,Al4Mo 相在 942 ℃ 以上保持稳定。
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引用次数: 0
Experimental investigation and thermodynamic description of the Co–Mo–Ta system Co-Mo-Ta 系统的实验研究和热力学描述
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-04-20 DOI: 10.1016/j.calphad.2024.102694
Yu Shi, Cuiping Guo, Changrong Li, Zhenmin Du

38 annealed and 30 as-cast alloys were investigated to construct the isothermal sections at 1273 and 1473 K and the liquidus surface projection of the Co–Mo–Ta system by SEM/EDS and XRD methods. The three-phase regions Co3Mo+λ3+μ and fcc(Co) + Co3Mo+λ3 at 1273 K, and the three-phase region fcc(Co)+λ3+μ at 1473 K, were determined. In the liquidus surface projection, eight primary solidification phase regions, fcc(Co), bcc(Mo, Ta), σ, μ, λ1, λ2, λ3 and CoTa2, and five invariant reactions, liq.→fcc(Co)+λ3+μ, liq.→λ13+μ, liq.+λ2→λ13, liq.+CoTa2→μ+bcc(Mo, Ta) and liq.+bcc(Mo, Ta)+σ→μ, were obtained. On the basis of the experimental results, the Co–Mo–Ta system was evaluated to obtain a set of self-consistent thermodynamic parameters by CALPHAD method.

通过 SEM/EDS 和 XRD 方法研究了 38 种退火合金和 30 种铸造合金,以构建 Co-Mo-Ta 系统在 1273 和 1473 K 时的等温截面和液面投影。确定了 1273 K 时的 Co3Mo+λ3+μ 和 fcc(Co) + Co3Mo+λ3 三相区域,以及 1473 K 时的 fcc(Co)+λ3+μ 三相区域。在液面投影中,有八个主要凝固相区:fcc(Co)、bcc(Mo, Ta)、σ、μ、λ1、λ2、λ3 和 CoTa2,以及五个不变反应:liq.得到→fcc(Co)+λ3+μ、liq.→λ1+λ3+μ、liq.+λ2→λ1+λ3、liq.+CoTa2→μ+bcc(Mo, Ta)和liq.+bcc(Mo, Ta)+σ→μ五个不变反应。在实验结果的基础上,利用 CALPHAD 方法对 Co-Mo-Ta 体系进行了评估,以获得一组自洽的热力学参数。
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引用次数: 0
Experimental investigations and thermodynamic assessment of the Al–Er–Sc system Al-Er-Sc 系统的实验研究和热力学评估
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-04-18 DOI: 10.1016/j.calphad.2024.102689
Yanbin Kang , Zhao Lu , Haiqing Qin , Lin Zhao , Rui Zhang , Jinguo Ge , Qingrong Yao , Caimin Huang , Zhiwei Wei , Qianxin Long , Jiang Wang , Huaiying Zhou

The thermodynamic evaluation of the Er–Sc binary system was performed using the Calphad method, computing thermodynamic parameters for the Liquid phase, Hcp phase, and Bcc phase. The calculated results align well with existing experimental phase diagrams. Furthermore, by employing electron probe microanalysis and X-ray diffraction testing, the phase equilibria for the Al–Er-Sc ternary system at 600 °C were determined. Experimental findings indicated that both Al–Er and Al–Sc binary systems exhibit some solubility for the third component when extended to the ternary system. Leveraging thermodynamic parameters from the literature for Al–Er and Al–Sc binary system and those calculated for the Er–Sc binary system in this work, a comprehensive thermodynamic evaluation of the Al–Er-Sc ternary system is carried out. The computed results exhibit good agreement with the experimental data, providing consistent and reasonable thermodynamic parameters for the isothermal and vertical sections.

使用 Calphad 方法对 Er-Sc 二元体系进行了热力学评估,计算了液相、Hcp 相和 Bcc 相的热力学参数。计算结果与现有的实验相图非常吻合。此外,通过电子探针显微分析和 X 射线衍射测试,确定了 600 °C 时 Al-Er-Sc 三元体系的相平衡。实验结果表明,当扩展到三元体系时,Al-Er 和 Al-Sc 二元体系对第三种成分都表现出一定的溶解性。利用文献中关于 Al-Er 和 Al-Sc 二元体系的热力学参数以及本研究中为 Er-Sc 二元体系计算的热力学参数,对 Al-Er-Sc 三元体系进行了全面的热力学评估。计算结果与实验数据显示出良好的一致性,为等温段和垂直段提供了一致且合理的热力学参数。
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引用次数: 0
Thermodynamic assessment of the Ni–Co-Re system and diffusion study of its fcc phase 镍-钴-铼体系的热力学评估及其 fcc 相的扩散研究
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-04-10 DOI: 10.1016/j.calphad.2024.102688
Zhongwen Shi , Genfeng Shang , Xiao-Gang Lu

In the present work, the first-principles calculations were performed to study the enthalpies of mixing and the magnetic moments of the solid solutions in the Ni–Re and Co–Re systems. Meanwhile, the phase equilibria of the binary Ni–Re, Co–Re and ternary Ni–Co-Re alloys were investigated using equilibrated alloys and diffusion couples. Various types of data from the present work as well as the literature were used to perform a thermodynamic assessment of the ternary Ni–Co-Re and sub-binary systems using the CALPHAD method. Based on the present thermodynamic parameters, the atomic mobilities for the fcc phase in the Ni–Re and Co–Re systems were reassessed to reproduce experimental data in the literature. Furthermore, several ternary Ni–Co-Re diffusion couples were assembled and annealed at 1273 K and 1473 K to deduce the interdiffusion coefficients. On the basis of diffusion experimental data from the present work and the literature, atomic mobilities of Ni, Co, and Re in the fcc Ni–Co-Re system were assessed coupled with the present thermodynamic description. The accuracy of the assessed atomic mobilities was confirmed by comparing with the experimental interdiffusion coefficients, composition profiles and diffusion paths.

本研究通过第一性原理计算研究了 Ni-Re 和 Co-Re 体系中固溶体的混合焓和磁矩。同时,利用平衡合金和扩散偶,研究了二元 Ni-Re、Co-Re 和三元 Ni-Co-Re 合金的相平衡。使用 CALPHAD 方法,利用本研究以及文献中的各类数据对三元镍-钴-铼和亚二元体系进行了热力学评估。根据现有的热力学参数,重新评估了镍-铼和钴-铼体系中 fcc 相的原子迁移率,以重现文献中的实验数据。此外,还组装了几个三元镍-钴-铼扩散对,并在 1273 K 和 1473 K 下进行退火,以推断相互扩散系数。根据本研究和文献中的扩散实验数据,结合目前的热力学描述,对 fcc Ni-Co-Re 体系中 Ni、Co 和 Re 的原子迁移率进行了评估。通过与实验中的相互扩散系数、成分剖面和扩散路径进行比较,证实了所评估的原子迁移率的准确性。
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引用次数: 0
Thermodynamic assessment of the Cr–Si binary system 铬硅双元体系的热力学评估
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-04-06 DOI: 10.1016/j.calphad.2024.102690
Kazushige Ioroi , Ikuo Ohnuma , Xiao Xu , Ryosuke Kainuma , Toshihiro Omori

A thermodynamic evaluation of the Cr–Si system was performed concerning the latest experimental phase diagram and with the aid of first-principles calculations. The thermodynamic parameters for the Gibbs energy of pure Cr were modified based on the new experimental value of 1861 °C for the melting point of pure Cr, which was previously reported as 1907 °C in the SGTE database. The Gibbs energy descriptions of the Cr3Si and Cr5Si3 phases were revised using Cr3(Cr,Si)- and (Cr,Si)5Si3-type two-sublattice models to reproduce the latest experimental results of their solubility composition ranges, that is, Cr3Si extending toward the Cr-rich side and Cr5Si3 extending toward the Si-rich side from the stoichiometry. The CrSi and CrSi2 phases were considered line compounds with no solubility range, and the solubility of Cr in the Si phase was ignored. A set of self-consistent thermodynamic parameters for the Cr–Si system was obtained using the CALPHAD technique. The phase diagrams calculated using the optimized parameters showed reasonable agreement with the latest phase equilibrium data and thermodynamic property data in the literature, including the enthalpy of mixing, formation enthalpy, and chemical potential diagrams of Cr and Si in the equilibrium phases.

根据最新的实验相图并借助第一原理计算,对铬-硅体系进行了热力学评估。纯铬的吉布斯能的热力学参数是根据纯铬熔点的新实验值 1861 ℃ 修改的,之前在 SGTE 数据库中的报告值为 1907 ℃。使用 Cr3(Cr,Si)- 和 (Cr,Si)5Si3 型双亚晶格模型对 Cr3Si 和 Cr5Si3 相的吉布斯能描述进行了修订,以再现其溶解度组成范围的最新实验结果,即从化学计量学角度看,Cr3Si 向富含 Cr 的一侧延伸,Cr5Si3 向富含 Si 的一侧延伸。CrSi 和 CrSi2 相被认为是没有溶解度范围的线性化合物,并且忽略了铬在硅相中的溶解度。利用 CALPHAD 技术获得了一套自洽的铬硅体系热力学参数。使用优化参数计算出的相图与最新的相平衡数据和文献中的热力学性质数据(包括平衡相中铬和硅的混合焓、形成焓和化学势图)显示出合理的一致性。
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引用次数: 0
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Calphad-computer Coupling of Phase Diagrams and Thermochemistry
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