Thermodynamic evaluation of the BaO-ZrO2-YO1.5 system

Chongmao, Lin; Wang, Shusen; Chen, Guangyao; Wang, Kun; Cheng, Zhenmin; Lu, Xionggang; Li, Chonghe

doi:10.1016/j.ceramint.2016.05.172

Cited by 16 publications

(4 citation statements)

References 55 publications

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“…Most of the other studied additives have significantly higher melting points (1975 °C for ZnO, 1955 °C for NiO, 1377 °C for FeO, 1124 °C for Cu 2 O compared to 2715 °C for ZrO 2 and 2430 °C for Y 2 O 3 ), − when compared to Mn 2 O 3 (1244 °C) and/or Mn 3 O 4 (940 °C) under our PLD conditions . Furthermore, these other additives are reported to form lower eutectic points with BaO (890 °C for BaO·CuO, 1099 °C for BaO·ZnO, 1080 °C for BaO·NiO, 1112 °C for BaO·CoO) − compared to BaO·Y 2 O 3 (1760 °C) and BaO·ZrO 2 (2600–2700 °C) . It is expected that the eutectic temperatures of BaO·Mn 2 O 3 or BaO·Mn 3 O 4 would be even lower.…”

Section: Discussionmentioning

confidence: 99%

“…Consequently, as sintering temperatures increase, grain boundaries increasingly exhibit "liquid-like" behavior (Figure 5), leading to enhanced Zr diffusion along grain boundaries (Figure 4) and substantial sintering and growth of the grains (Figure 2). 42 It is expected that the eutectic temperatures of BaO•Mn 2 O 3 or BaO•Mn 3 O 4 would be even lower.…”

Section: Mechanism Of Grain Growth With Mn Additivementioning

confidence: 99%

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Mn Additive Improves Zr Grain Boundary Diffusion for Sintering of a Y-Doped BaZrO₃ Proton Conductor

Heo,

Harvey,

Norman

et al. 2024

ACS Appl. Mater. Interfaces

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Yttrium-doped barium zirconate (BZY) has garnered attention as a protonic conductor in intermediate-temperature electrolysis and fuel cells due to its high bulk proton conductivity and excellent chemical stability. However, the performance of BZY can be further enhanced by reducing the concentration and resistance of grain boundaries. In this study, we investigate the impact of manganese (Mn) additives on the sinterability and proton conductivity of Y-doped BaZrO 3 (BZY). By employing a combinatorial pulsed laser deposition (PLD) technique, we synthesized BZY thin films with varying Mn concentrations and sintering temperatures. Our results revealed a significant enhancement in sinterability as Mn concentrations increased, leading to larger grain sizes and lower grain boundary concentrations. These improvements can be attributed to the elevated grain boundary diffusion of zirconium (Zr) cations, which enhances material densification. We also observed a reduction in Goldschmidt's tolerance factor with increased Mn substitution, which can improve proton transport. The high proton conduction of BZY with Mn additives in low-temperature and wet hydrogen environments makes it a promising candidate for protonic ceramic electrolysis cells and fuel cells. Our findings not only advance the understanding of Mn additives in BZY materials but also demonstrate a high-throughput combinatorial thin film approach to select additives for other perovskite materials with importance in mass and charge transport applications.

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Section: Discussionmentioning

confidence: 99%

Section: Mechanism Of Grain Growth With Mn Additivementioning

confidence: 99%

Mn Additive Improves Zr Grain Boundary Diffusion for Sintering of a Y-Doped BaZrO₃ Proton Conductor

Heo,

Harvey,

Norman

et al. 2024

ACS Appl. Mater. Interfaces

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“…S is also prone to capture electrons and compounds with F, Cl etc are also strongly ionic but there are fewer solution phases with these elements. There has been several assessments for different oxide systems using CEF-for example, [56][57][58][59][60][61][62][63] using both experimental and DFT data.…”

Section: Cef Models With Ionic Constituentsmentioning

confidence: 99%

Calphad Modeling of LRO and SRO Using ab initio Data

Enoki

Sundman²,

Sluiter

et al. 2020

Metals

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Results from DFT calculations are in many cases equivalent to experimental data. They describe a set of properties of a phase at a well-defined composition and temperature, T, most often at 0 K. In order to be practically useful in materials design, such data must be fitted to a thermodynamic model for the phase to allow interpolations and extrapolations. The intention of this paper is to give a summary of the state of the art by using the Calphad technique to model thermodynamic properties and calculate phase diagrams, including some models that should be avoided. Calphad models can decribe long range ordering (LRO) using sublattices and there are model parameters that can approximate short range ordering (SRO) within the experimental uncertainty. In addition to the DFT data, there is a need for experimental data, in particular, for the phase diagram, to determine the model parameters. Very small differences in Gibbs energy of the phases, far smaller than the uncertainties in the DFT calculations, determine the set of stable phases at varying composition and T. Thus, adjustment of the DFT results is often needed in order to obtain the correct set of stable phases.

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“…Y‐doped BaZrO 3 (BZY) compounds have been proposed as the combination of high ionic conductivity and good chemical stability, therefore, many attentions have been focused on this material. For example, Lin evaluated BaO–ZrO 2 –YO 1.5 ternary thermodynamic system by calculation of the phase diagram (CALPHAD), theoretically. A high thermodynamic stability composite oxide refractory of Y‐doped BaZrO 3 was proposed, which provided a theoretical base for the refractory of melting titanium alloys.…”

Section: Introductionmentioning

confidence: 99%

Sintering behavior of Y‐doped BaZrO₃ refractory with TiO₂ additive and effects of its dissolution on titanium melts

Kang

Chen

Lan

et al. 2018

Int J Applied Ceramic Tech

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In this study, the sintering behavior of Y‐doped BaZrO3 with TiO2 additive and effects of its dissolution on titanium melts were investigated. In order to overcome the difficulty of Y‐doped BaZrO3 sintering performance, the 0‐5 wt% TiO2 was added into Y‐doped BaZrO3 and its densification was investigated by density analyzer, scanning electron microscope (SEM) and X‐ray diffraction (XRD). Thereafter, the interface reaction between two crucibles (without and with 2 wt% TiO2) and titanium alloys, the thermodynamics and kinetics of dissolution reaction were also investigated. The results showed that Y‐doped BaZrO3 was rarely dense without TiO2 additive and its relative density was just 88%, while after doping 2 wt% TiO2, the relative density was more than 97%. However, with the excessive TiO2(>2 wt%) doping, the secondary phase was observed by SEM and XRD. After melting titanium‐rich alloys (Ti2Ni, 66 mol% Ti) by Y‐doped BaZrO3 crucibles without and with 2% TiO2 additive, the erosion layer of the two crucibles was approximately 4000 and 1700 μm, respectively. It was also found that the dissolved reaction rate was related to the density and grain size of Y‐doped BaZrO3 ceramic; the higher density and larger grain size ceramics can effectively prevent the crucible from being eroded by Ti2Ni melt.

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Thermodynamic evaluation of the BaO-ZrO2-YO1.5 system

Cited by 16 publications

References 55 publications

Mn Additive Improves Zr Grain Boundary Diffusion for Sintering of a Y-Doped BaZrO₃ Proton Conductor

Mn Additive Improves Zr Grain Boundary Diffusion for Sintering of a Y-Doped BaZrO₃ Proton Conductor

Calphad Modeling of LRO and SRO Using ab initio Data

Sintering behavior of Y‐doped BaZrO₃ refractory with TiO₂ additive and effects of its dissolution on titanium melts

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Thermodynamic evaluation of the BaO-ZrO2-YO1.5 system

Cited by 16 publications

References 55 publications

Mn Additive Improves Zr Grain Boundary Diffusion for Sintering of a Y-Doped BaZrO3 Proton Conductor

Mn Additive Improves Zr Grain Boundary Diffusion for Sintering of a Y-Doped BaZrO3 Proton Conductor

Calphad Modeling of LRO and SRO Using ab initio Data

Sintering behavior of Y‐doped BaZrO3 refractory with TiO2 additive and effects of its dissolution on titanium melts

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Product

Resources

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Mn Additive Improves Zr Grain Boundary Diffusion for Sintering of a Y-Doped BaZrO₃ Proton Conductor

Mn Additive Improves Zr Grain Boundary Diffusion for Sintering of a Y-Doped BaZrO₃ Proton Conductor

Sintering behavior of Y‐doped BaZrO₃ refractory with TiO₂ additive and effects of its dissolution on titanium melts