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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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引用次数: 0
Use of third generation data for the pure elements to model the thermodynamics of binary alloy systems: Part 3 – The theoretical prediction of the Al–Si–Zn system 利用纯元素的第三代数据建立二元合金体系的热力学模型:第 3 部分 - 铝-硅-锌体系的理论预测
IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-11 DOI: 10.1016/j.calphad.2024.102742
Ondrej Zobac , Ales Kroupa , Alan Dinsdale

In a previous paper a method was developed to define Einstein temperatures for metastable phases of the elements and their relation to the so-called lattice stabilities used in the past, and also the variation of the Einstein temperature with composition to account for the composition dependence of the excess entropy. This approach was demonstrated successfully for the Al–Zn system. In this paper this approach is extended to cover the Al–Si and Si–Zn binary systems. The phase diagram for the Al–Si–Zn ternary system was then predicted from the thermodynamic description of the binary subsystems only without any ternary interaction parameters. Agreement with the experimental data is shown to be very good.

在之前的一篇论文中,我们开发了一种方法来定义元素逸散相的爱因斯坦温度及其与过去使用的所谓晶格稳定性的关系,以及爱因斯坦温度随成分的变化,以解释过剩熵的成分依赖性。这一方法已在 Al-Zn 系统中得到成功验证。本文将这一方法扩展到铝硅和硅锌二元体系。然后,仅根据二元子系统的热力学描述预测了铝-硅-锌三元体系的相图,而不需要任何三元相互作用参数。结果表明与实验数据非常吻合。
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引用次数: 0
A novel photoluminescence theory and design rule based on solution entropy for rare earth ion doped alkaline metal silicates 基于稀土离子掺杂碱金属硅酸盐溶液熵的新型光致发光理论和设计规则
IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-10 DOI: 10.1016/j.calphad.2024.102740
Ping Wu , Ashutosh Agarwal , Hasanthi L. Senevirathna , Shunnian Wu , Cheng-Fu Yang

This paper introduces an innovative theory for customizing photoluminescence (PL) emission wavelengths in rare earth ion (Eu2+) doped alkaline earth metals (Ca, Mg) silicates, rooted in the entropy of fusion and configurational entropy of congruent and incongruent silicates, respectively, aiming to reveal dynamic deformation of the tetrahedral SiO4 ligand within these materials. Using FactSage, we computationally calculate the fusion entropy of congruent silicates in the CaO-MgO-SiO2 system. Synthesized ternary silicates confirm our theory by highlighting correlations between lower/higher fusion entropy (for congruent) and configurational entropy (for incongruent) silicates, leading to red/blue shifts in PL emission wavelengths. In binary silicate systems, we observe an inverse correlation between PL emission wavelengths and fusion entropy of congruent silicates or pseudo-congruent silicates like MgSiO3, whose solid-liquid decomposition temperature is close to its melting point. Furthermore, the non-ideal liquid phase entropy of incongruent silicates positioned between congruent CaMgSi2O6 (Pyroxene) and congruent Ca2MgSi2O7 (Akermanite) in the MgO-CaO-SiO2 ternary phase diagram comprehensively explains diverse PL emission wavelengths. Beyond its scholarly impact, this work expands perspectives in lighting and photonic research, opening an exciting frontier in entropy-lighting research and enabling predictions of host chemical composition and tunable PL emission wavelengths, particularly relevant to LED technologies.

本文介绍了一种用于定制稀土离子(Eu2+)掺杂碱土金属(钙、镁)硅酸盐光致发光(PL)发射波长的创新理论,该理论分别植根于同位硅酸盐和非同位硅酸盐的融合熵和构型熵,旨在揭示这些材料中四面体 SiO4 配体的动态变形。我们利用 FactSage 计算了 CaO-MgO-SiO2 体系中同位硅酸盐的熔融熵。合成的三元硅酸盐证实了我们的理论,突出了较低/较高熔融熵(同相)和构型熵(不相容)之间的相关性,从而导致聚光辐射波长的红/蓝偏移。在二元硅酸盐体系中,我们观察到聚光辐射波长与同熔硅酸盐或假同熔硅酸盐(如 MgSiO3)的熔融熵之间存在反相关关系,后者的固液分解温度接近其熔点。此外,在 MgO-CaO-SiO2 三元相图中,位于全等 CaMgSi2O6(辉石)和全等 Ca2MgSi2O7(赤铁矿)之间的非全等硅酸盐的非理想液相熵全面解释了不同的聚光辐射波长。除了学术影响之外,这项工作还拓展了照明和光子研究的视野,为熵照明研究开辟了令人兴奋的前沿领域,并实现了对宿主化学成分和可调聚光辐射波长的预测,特别是与 LED 技术相关的预测。
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引用次数: 0
Formation of eta phase during aging at 750–850 °C for Ni-base superalloys with different Ti/Al ratios 不同钛/铝比例的镍基超合金在 750-850 °C老化过程中形成的乙太相
IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-10 DOI: 10.1016/j.calphad.2024.102743
Dong-Ju Chu , Chanhee Park , Joonho Lee , Woo-Sang Jung

The formation of the η phase in two nickel-based superalloys that have similar amounts of titanium and aluminum but different Ti/Al ratios was investigated. The aging was carried out at 750 °C, 800 °C, and 850 °C for 10000 h. The microstructures were observed using SEM and TEM, and equilibria phases were calculated using a Thermo-Calc. equipped with TCNI11 database. Results showed that the number and size of η phase increased with aging temperature and Ti/Al ratios. The size of the γ′ phase was also found to be increased with aging temperature, but it was not significantly affected by the Ti/Al atomic ratio. However, the η phase was not predicted to be the thermodynamic equilibrium phase in the alloy using Thermo-Calc. with the TCNI11 database. The η phase was expected to be the equilibrium phase with Ti/Al ratios higher than 1.85 at 850 °C for Ni-27.0Cr-19.1Co-0.91Nb-0.29Mo-0.14C-xTi-yAl alloys. However, the result does not match the experimental observations or other literature. It is suggested that the effect of titanium on the formation of the η phase may be underestimated in the TCNI11 database. Therefore, it is necessary to enhance the accuracy of predicting the formation of the η phase by modifying at least one of the thermodynamic parameters, including the phase equilibrium of the ternary Ni-Ti-Al system.

研究了钛和铝含量相似但钛/铝比例不同的两种镍基超级合金中 η 相的形成。使用 SEM 和 TEM 观察了微观结构,并使用配备 TCNI11 数据库的 Thermo-Calc 计算了平衡相。结果表明,η 相的数量和大小随老化温度和钛/铝比率的增加而增加。γ′相的尺寸也随着老化温度的升高而增大,但受 Ti/Al 原子比的影响不大。然而,使用 TCNI11 数据库的 Thermo-Calc 预测合金中的η相并不是热力学平衡相。对于镍-27.0Cr-19.1Co-0.91Nb-0.29Mo-0.14C-xTi-y-Al 合金,当 Ti/Al 比率高于 1.85 时,η 相预计将在 850 °C 时成为平衡相。然而,这一结果与实验观察或其他文献不符。这表明 TCNI11 数据库可能低估了钛对η相形成的影响。因此,有必要通过修改至少一个热力学参数(包括三元镍-钛-铝体系的相平衡)来提高预测 η 相形成的准确性。
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引用次数: 0
Bridging the gap between atomic scale and thermodynamics for structurally complex multiphase multi-element systems: Metallic borides in Al-based metal–matrix composites as a case study 缩小结构复杂的多相多元素系统的原子尺度与热力学之间的差距:铝基金属基复合材料中的金属硼化物案例研究
IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-04 DOI: 10.1016/j.calphad.2024.102730
R. Besson, L. Thuinet

Intense researches on new kinds of materials, especially those with marked multi-principal-element character, currently give rise to all-intricate multiphase environments, for which reliably predicting structure and stability becomes extremely difficult to achieve with macroscopic phenomenological modellings. The purpose of this work is to demonstrate how this issue can be overcome by sticking down to the atomic scale, through ab initio-based thermodynamics within the Independent-Point-Defect Approximation (IPDA), which offers an efficient framework to investigate systems involving various chemistries and crystallographies. As a case study of significant intricacy, we consider ternary AlBTi viewed as an approximant for Al-based alloys reinforced with TiB2 particles and including AlB2 and Al3Ti additional compounds. Firstly, our IPDA investigations reveal unexpected discrepancies among neighbouring metallic borides, and predict point defect structures at odds with earlier pictures commonly employed hitherto, which suggests that many complex compounds may suffer from inadequate phenomenological modellings. Furthermore, we show that far-reaching conclusions on phase stability can be drawn only if the scope of analysis is broadened up to encompass global multiphase IPDA-based thermodynamics, a task which constitutes the core and the methodological originality of this work. Our approach thus provides reliable arguments to interpret the occurrence of various kinds of poorly known compounds, as illustrated by the controversial behaviour of Al3Ti and AlB2 in TiB2-reinforced Al-based composites. Finally, our work allows to conclude that the robust and handsome IPDA approach can be extended to highly intricate multiphase situations, e.g. to investigate other classes of multiphase multi-principal-element materials, which due to the presence of complex crystal structures can hardly be explored by alternative methods.

对新型材料的深入研究,特别是对那些具有明显多主元素特征的材料的研究,目前会产生错综复杂的多相环境,对于这种环境,用宏观现象学模型来可靠地预测其结构和稳定性变得极为困难。这项工作的目的是证明如何通过基于独立点缺陷近似(IPDA)的原子尺度热力学来克服这一问题,IPDA 为研究涉及各种化学性质和晶体学的系统提供了一个高效的框架。作为一项错综复杂的案例研究,我们将三元 AlBTi 视为使用 TiB2 粒子增强的铝基合金的近似值,其中包括 AlB2 和 Al3Ti 附加化合物。首先,我们的 IPDA 研究揭示了相邻金属硼化物之间意想不到的差异,并预测了与迄今为止通常采用的早期图片不一致的点缺陷结构,这表明许多复杂的化合物可能存在现象建模不足的问题。此外,我们还表明,只有将分析范围扩大到基于 IPDA 的全局多相热力学,才能就相稳定性得出意义深远的结论。因此,我们的方法为解释各种鲜为人知的化合物的出现提供了可靠的论据,TiB2 增强铝基复合材料中 Al3Ti 和 AlB2 的有争议的行为就说明了这一点。最后,我们的工作可以得出这样的结论:坚固耐用的 IPDA 方法可以扩展到高度复杂的多相情况,例如研究其他类别的多相多主元素材料,由于存在复杂的晶体结构,这些材料很难通过其他方法进行研究。
{"title":"Bridging the gap between atomic scale and thermodynamics for structurally complex multiphase multi-element systems: Metallic borides in Al-based metal–matrix composites as a case study","authors":"R. Besson,&nbsp;L. Thuinet","doi":"10.1016/j.calphad.2024.102730","DOIUrl":"10.1016/j.calphad.2024.102730","url":null,"abstract":"<div><p>Intense researches on new kinds of materials, especially those with marked multi-principal-element character, currently give rise to all-intricate multiphase environments, for which reliably predicting structure and stability becomes extremely difficult to achieve with macroscopic phenomenological modellings. The purpose of this work is to demonstrate how this issue can be overcome by sticking down to the atomic scale, through ab initio-based thermodynamics within the Independent-Point-Defect Approximation (IPDA), which offers an efficient framework to investigate systems involving various chemistries and crystallographies. As a case study of significant intricacy, we consider ternary Al<img>B<img>Ti viewed as an approximant for Al-based alloys reinforced with TiB<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> particles and including AlB<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> and Al<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Ti additional compounds. Firstly, our IPDA investigations reveal unexpected discrepancies among neighbouring metallic borides, and predict point defect structures at odds with earlier pictures commonly employed hitherto, which suggests that many complex compounds may suffer from inadequate phenomenological modellings. Furthermore, we show that far-reaching conclusions on phase stability can be drawn only if the scope of analysis is broadened up to encompass global multiphase IPDA-based thermodynamics, a task which constitutes the core and the methodological originality of this work. Our approach thus provides reliable arguments to interpret the occurrence of various kinds of poorly known compounds, as illustrated by the controversial behaviour of Al<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Ti and AlB<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> in TiB<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-reinforced Al-based composites. Finally, our work allows to conclude that the robust and handsome IPDA approach can be extended to highly intricate multiphase situations, e.g. to investigate other classes of multiphase multi-principal-element materials, which due to the presence of complex crystal structures can hardly be explored by alternative methods.</p></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142136093","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
Study of slag formation behavior in iron ore pellets based on thermodynamic calculations and experiments 基于热力学计算和实验的铁矿球团造渣行为研究
IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-01 DOI: 10.1016/j.calphad.2024.102729
Zheng-jian Liu , Li-ming Ma , Jian-liang Zhang , Yao-zu Wang , Qiu-ye Cai , Hui-qing Jiang , Ze-dong Zhang

To investigate the mechanism of slag formation during pellet consolidation, we combined thermodynamic calculations and experimental methods to study the effects of roasting temperature, basicity, and SiO2 content on slag formation. The results indicate that as the temperature increases, the solid phases clinopyroxene, orthopyroxene, and melilite transform into slag within the pellet. The roasting temperature and basicity of slags formed by different particles varied considerably. At 1250 °C, the slag content is less than 5 % in low-silica fluxed pellets, less than 15 % in medium-silica fluxed pellets, and up to approximately 20 % in high-silica fluxed pellets. Phase diagram analysis showed that CaFe2O4 and Ca2Fe2O5 formed in the pellet due to basicity differences SEM-EDS analysis showed that the slag in fluxed pellets primarily comprises the silicates Ca3Fe2(SiO4)3 and (Mg, Fe)2SiO4, as well as ferrate. The slag is distributed in a reticulated pattern within the pellets, with some quartz remaining undissolved in the slag phase and existing independently in pores.

为了研究球团固结过程中熔渣的形成机理,我们结合热力学计算和实验方法,研究了焙烧温度、碱性和二氧化硅含量对熔渣形成的影响。结果表明,随着温度的升高,球团内的固相cllinopyxene、orthopyxene和melilite会转变为熔渣。不同颗粒形成的熔渣的焙烧温度和碱性差异很大。在 1250 °C 时,低硅通量球团中的熔渣含量低于 5%,中硅通量球团中的熔渣含量低于 15%,而高硅通量球团中的熔渣含量高达约 20%。相图分析表明,由于碱性差异,球团中形成了 CaFe2O4 和 Ca2Fe2O5 SEM-EDS 分析表明,助熔球团中的熔渣主要由硅酸盐 Ca3Fe2(SiO4)3 和 (Mg,Fe)2SiO4 以及铁酸盐组成。熔渣在球团中呈网状分布,部分石英仍未溶解在熔渣相中,而是独立存在于孔隙中。
{"title":"Study of slag formation behavior in iron ore pellets based on thermodynamic calculations and experiments","authors":"Zheng-jian Liu ,&nbsp;Li-ming Ma ,&nbsp;Jian-liang Zhang ,&nbsp;Yao-zu Wang ,&nbsp;Qiu-ye Cai ,&nbsp;Hui-qing Jiang ,&nbsp;Ze-dong Zhang","doi":"10.1016/j.calphad.2024.102729","DOIUrl":"10.1016/j.calphad.2024.102729","url":null,"abstract":"<div><p>To investigate the mechanism of slag formation during pellet consolidation, we combined thermodynamic calculations and experimental methods to study the effects of roasting temperature, basicity, and SiO<sub>2</sub> content on slag formation. The results indicate that as the temperature increases, the solid phases clinopyroxene, orthopyroxene, and melilite transform into slag within the pellet. The roasting temperature and basicity of slags formed by different particles varied considerably. At 1250 °C, the slag content is less than 5 % in low-silica fluxed pellets, less than 15 % in medium-silica fluxed pellets, and up to approximately 20 % in high-silica fluxed pellets. Phase diagram analysis showed that CaFe<sub>2</sub>O<sub>4</sub> and Ca<sub>2</sub>Fe<sub>2</sub>O<sub>5</sub> formed in the pellet due to basicity differences SEM-EDS analysis showed that the slag in fluxed pellets primarily comprises the silicates Ca<sub>3</sub>Fe<sub>2</sub>(SiO<sub>4</sub>)<sub>3</sub> and (Mg, Fe)<sub>2</sub>SiO<sub>4</sub>, as well as ferrate. The slag is distributed in a reticulated pattern within the pellets, with some quartz remaining undissolved in the slag phase and existing independently in pores.</p></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142117475","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 data of a promising magnetic material MnCr2O4 and thermodynamic analysis of its application process 有前途的磁性材料 MnCr2O4 的热力学数据及其应用过程的热力学分析
IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-08-30 DOI: 10.1016/j.calphad.2024.102728
Miao Liu , Hang Su , Kun Song , Rucheng Wang , Xinyue Li , Liwen Hu , Xuewei Lv , Yuntao Xin

MnCr2O4, known for its unique structure and properties, finds wide applications in catalysts, magnetic materials, electrode materials, and other fields. In this study, high-purity MnCr2O4 samples were synthesized via the liquid-phase combustion method and characterized. Thermodynamic data within the temperature range of 350–1350 K was predicted using NKR, and experimental thermodynamic data within the temperature ranges of 15–300 K and 623–1273 K were determined using a PPMS and drop calorimeter. Based on this data, the heat capacity as a function of temperature for MnCr2O4 was calculated: Cp=161.0157+0.01864T1589402.7435T2(J/mol·K)(6231273K), along with the enthalpy change, entropy change, and Gibbs energy change in the temperature range of 300∼1250 K. Thermodynamic analysis of the synthesis of MnCr2O4 in the field of materials and its treatment in metallurgy using experimental and computational results. This study addresses the thermodynamic knowledge gaps of MnCr2O4 and provides a valuable reference for its application in production practice.

MnCr2O4 以其独特的结构和性质而闻名,在催化剂、磁性材料、电极材料等领域有着广泛的应用。本研究采用液相燃烧法合成了高纯度 MnCr2O4 样品,并对其进行了表征。使用 NKR 预测了 350-1350 K 温度范围内的热力学温度数据,并使用 PPMS 和滴定量热仪测定了 15-300 K 和 623-1273 K 温度范围内的实验热力学温度数据。根据这些数据,计算出了 MnCr2O4 的热容量与温度的函数关系:Cp=161.0157+0.01864T-1589402.7435T-2(J/mol-K)(623∼1273K) 以及 300∼1250 K 温度范围内的焓变、熵变和吉布斯能变。该研究解决了 MnCr2O4 热力学知识的空白,为其在生产实践中的应用提供了有价值的参考。
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引用次数: 0
Charge-dependent CALPHAD analysis of defect chemistry and carrier concentration for space charge layers 空间电荷层缺陷化学和载流子浓度的电荷依赖性 CALPHAD 分析
IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-08-29 DOI: 10.1016/j.calphad.2024.102726
Samuel Krimmel , Richard Otis , Jian Luo , Yu Zhong

The development of conductive materials plays a crucial role in improving the efficiency of electrochemical processes. In polycrystalline materials, space charge layers (SCLs) adjacent to grain boundaries (GBs) often dictate charge transport behavior. This study explores relaxing the charge neutrality constraint in the CALculation of PHAse Diagrams (CALPHAD) approach as a new method to model the electrical conductivity effects of SCLs. A new charge-dependent defect chemistry analysis is applied to the wustite, magnetite, and hematite phases in the Fe–O binary system. Using pycalphad, charge-dependent results for the molar Gibbs energies, Brouwer diagrams, and charge carrier concentrations were determined for each phase at 1273K within the oxygen partial pressure stability ranges. With a negative charge of 0.16 × 10−19 C, the hematite and magnetite phases exhibit an increased charge carrier concentration. The opposite trend was observed for wustite. While further work is needed to quantify the electrical conductivity effects of the SCLs and GBs with this approach, it provides a robust thermodynamic foundation to rapidly develop and optimize conductive materials.

导电材料的开发在提高电化学过程的效率方面起着至关重要的作用。在多晶材料中,与晶界(GB)相邻的空间电荷层(SCL)往往决定了电荷传输行为。本研究探讨了放宽电荷中性约束的CALculation of PHAse Diagrams(CALPHAD)方法,以此作为模拟SCL导电效应的新方法。一种新的电荷依赖性缺陷化学分析被应用于 Fe-O 二元系统中的硅灰石、磁铁矿和赤铁矿相。利用 pycalphad,在 1273K 氧分压稳定范围内确定了每种相的摩尔吉布斯能、布鲁维图和电荷载流子浓度的电荷依赖性结果。当负电荷为 0.16 × 10-19 C 时,赤铁矿和磁铁矿相的电荷载流子浓度增加。而武钢则呈现出相反的趋势。虽然利用这种方法量化 SCL 和 GB 的导电效果还需要进一步的工作,但它为快速开发和优化导电材料提供了坚实的热力学基础。
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引用次数: 0
Unveiling the thermodynamic landscape of liquid Ti–Al–Ni alloys through first-principles simulations 通过第一原理模拟揭示液态钛-铝-镍合金的热力学状况
IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-08-22 DOI: 10.1016/j.calphad.2024.102727
Jiayin Li , Xinxin Li , Jin Wang , Jingyu Qin

We conducted ab initio molecular dynamics simulations to systematically examine the composition-dependent thermodynamic properties and atomic-scale interactions in liquid Ti–Al–Ni alloys throughout the entire ternary phase space at 2033 K. The calculated enthalpies of mixing demonstrated exothermic tendencies, with a distinct minimum in the composition of Ti0.0Al0.50Ni0.50, indicating significant Al–Ni attractive interactions. Incorporating ternary interaction parameters into the Redlich-Kister-Muggianu equation enabled accurate modeling of the complex variations in mixing enthalpy. Analysis of partial pair correlation functions and structure factors revealed chemical and topological short-range ordering (SRO), as well as medium-range ordering, within the liquid alloy. Quantifying deviations from ideal configurational entropy clarifies the coupling between chemical SRO and topological SRO, significantly impacting the overall Gibbs energy of mixing. This comprehensive atomistic study provides insights into the thermodynamics of Ti–Al–Ni alloys, paving the way for tailoring their properties for high-performance applications.

我们进行了ab initio分子动力学模拟,在2033 K的整个三元相空间中系统地研究了液态钛-铝-镍合金中与成分有关的热力学性质和原子尺度相互作用。计算得出的混合焓显示出放热趋势,在Ti0.0Al0.50Ni0.50成分中出现明显的最小值,表明铝-镍之间存在显著的吸引力相互作用。将三元相互作用参数纳入 Redlich-Kister-Muggianu 方程可准确模拟混合焓的复杂变化。对部分配对相关函数和结构因子的分析表明,液态合金中存在化学和拓扑短程有序(SRO)以及中程有序。对理想构型熵偏差的量化阐明了化学 SRO 与拓扑 SRO 之间的耦合关系,这对混合的整体吉布斯能产生了重大影响。这项全面的原子学研究深入揭示了钛-铝-镍合金的热力学,为定制高性能应用合金的性能铺平了道路。
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引用次数: 0
期刊
Calphad-computer Coupling of Phase Diagrams and Thermochemistry
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