A Pseudoternary Phase Diagram of the BaO-ZrO2-ScO1.5 System at 1600 °C and Solubility of Scandia into Barium Zirconate

Imashuku, Susumu; Uda, Tetsuya; Ichitsubo, Tetsu; Matsubara, Eiichiro; Awakura, Yasuhiro

doi:10.1007/s11669-007-9202-y

Cited by 15 publications

(12 citation statements)

References 10 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The predicted hydration energy for BaZrO S12) is consistent with the dopant concentration of 10 at% Y (29) , which is smaller than the value of 59 at% Sc for 0.66 eV in BaZrO 3 perovskite (26). The quantitative consistencies between the predictions and reported experimental data support the reliability of the models.…”

Section: Synthesizable Materials Discovery Scheme Using Interpretable...supporting

confidence: 67%

Synthesizable materials discovery via interpretable, physics-informed machine learning models

Fujii

Shimizu

Hyodo

et al. 2023

Preprint

View full text Add to dashboard Cite

The critical roles of computations and machine learning in accelerating materials discovery have become increasingly recognized, particularly in predicting and interpreting the synthesizability and functionality of new materials. Here, we develop a synthesizable materials discovery scheme using interpretable, physics-informed models. Our approach is based on an integration of high-throughput computations that capture the essence of materials properties, including the impact of point defects, and explainable machine learning models. These models provide quantitative predictions and interpretations of the materials’ synthesizability and functionality based on structural and chemical descriptors in a vast compositional space. Applying this scheme to proton-conducting cubic inorganic electrolytes for fuel cells, two unconventional materials for proton-conducting electrolytes, Pb-doped Bi12SiO20 and Sr-doped Bi4Ge3O12, were discovered in the first two synthesis trials. This scheme effectively bridges the existing gap between computational predictions, human interpretations, and experimental feasibility in machine learning, offering new insights into materials discovery and accelerating the development of new functional materials.

show abstract

Section: Synthesizable Materials Discovery Scheme Using Interpretable...supporting

confidence: 67%

Synthesizable materials discovery via interpretable, physics-informed machine learning models

Fujii

Shimizu

Hyodo

et al. 2023

Preprint

View full text Add to dashboard Cite

show abstract

“…Sc 2 O 3 was only detected in the diffraction pattern of the 17 O enriched BaZr 0.70-Sc 0.30 O 2.85 sample, consistent with the previous literature that reported a maximum substitution level of scandium into BaZrO 3 of 29%. 22,23 Hydration of the powders was carried out in a tube furnace. The powders were first dried at 1000 C for 2 h and then cooled down by steps of 100 C every 2 h until the temperature reached 200 C with wet N 2 flowing over the samples at a rate of 60 mL min À1 .…”

Section: Sample Preparationmentioning

confidence: 99%

“…19 Yttrium has been reported to solubilise at least up to 40% in BaZrO 3 , 21 while the scandium substitution is limited to only 29%. 22,23 Most structural studies of these materials utilize diffraction methods, which provide long-range structural information such as the extent of tilting of the BO 6 octahedra. However, it is difficult to determine directly the structure of the defects, and the relaxation around these defects from this method.…”

Section: Introductionmentioning

confidence: 99%

Probing the local structures and protonic conduction pathways in scandium substituted BaZrO3 by multinuclear solid-state NMR spectroscopy

et al. 2010

View full text Add to dashboard Cite

A comprehensive multinuclear solid-state NMR study of scandium-substituted BaZrO 3 is reported. Static low field and MQMAS very high field 45 Sc NMR data revealed the presence of both 5-and 6coordinated scandium atoms, 5-coordinated scandium arising from Sc nearby an oxygen vacancy. 17 O NMR spectra showed the presence of up to three different chemical oxygen environments assigned to Zr-O-Zr, Zr-O-Sc and Sc-O-Sc. From the ratios of these different oxygen sites, the distribution of the scandium cations was close to random but indicated that the maximum scandium incorporation was lower than expected, consistent with the observation of Sc 2 O 3 impurities at substitution levels of 30% Sc for Zr. 1 H and 45 Sc NMR data on the hydrated materials revealed the presence of scandium next to protonic defects. Finally, variable temperature 1 H NMR showed the presence of at least two different proton environments in between which proton transfer occurs at ambient temperatures (300 K).

show abstract

“…The choice of scandium is due to the wider solubility limit in the zirconium sublattice compared to yttrium, which will help to facilitate the formation of single-phase materials. [28][29][30] Moreover, since weak phase stability was confirmed for a BaZr 1-x Y x O 3-δ /Ni couple that produces impurity phases (for example, BaY 2 NiO 5 [31][32][33][34] ), it is necessary to search for other suitable dopants for suppressing chemical interactions between different components of SOFCs.…”

Section: Introductionmentioning

confidence: 99%

Enhanced transport properties of Sn‐substituted proton‐conducting BaZr_0.8Sc_0.2O_3–δ ceramic materials

et al. 2021

View full text Add to dashboard Cite

High-temperature proton conductors based on acceptor-doped barium zirconate exhibit excellent chemical stability in atmospheres containing CO 2 or H 2 O. However, due to their refractory nature, these conductors have a low grain growth rate, which negatively affects the overall electrical conductivity. A possible strategy for increasing the ionic conductivity of zirconates lies in the partial substitution of Zr-ions with other isovalent dopants. In this work, we carried out systematic studies of the crystal structure, microstructure, hydration capacity, transport, and thermal properties of BaZr 0.8-x Sn x Sc 0.2 O 3-δ (x = 0, 0.1, and 0.2).According to X-ray powder diffraction and scanning electron microscopy data, all studied ceramic samples have a cubic perovskite structure, whose average grain size decreases with tin doping. It is found that the composition with x = 0.1 exhibits the highest values in terms of total, ionic, grain, and grain-boundary conductivities. The complex analysis of the obtained data shows that a low-level substitution of Zr 4+ -with Sn 4+ -ions is a competent approach for designing new proton-conducting electrolytes attractive for high-temperature applications.

show abstract

A Pseudoternary Phase Diagram of the BaO-ZrO2-ScO1.5 System at 1600 °C and Solubility of Scandia into Barium Zirconate

Cited by 15 publications

References 10 publications

Synthesizable materials discovery via interpretable, physics-informed machine learning models

Synthesizable materials discovery via interpretable, physics-informed machine learning models

Probing the local structures and protonic conduction pathways in scandium substituted BaZrO3 by multinuclear solid-state NMR spectroscopy

Enhanced transport properties of Sn‐substituted proton‐conducting BaZr_0.8Sc_0.2O_3–δ ceramic materials

Contact Info

Product

Resources

About

A Pseudoternary Phase Diagram of the BaO-ZrO2-ScO1.5 System at 1600 °C and Solubility of Scandia into Barium Zirconate

Cited by 15 publications

References 10 publications

Synthesizable materials discovery via interpretable, physics-informed machine learning models

Synthesizable materials discovery via interpretable, physics-informed machine learning models

Probing the local structures and protonic conduction pathways in scandium substituted BaZrO3 by multinuclear solid-state NMR spectroscopy

Enhanced transport properties of Sn‐substituted proton‐conducting BaZr0.8Sc0.2O3–δ ceramic materials

Contact Info

Product

Resources

About

Enhanced transport properties of Sn‐substituted proton‐conducting BaZr_0.8Sc_0.2O_3–δ ceramic materials