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Observing and Modeling the Sequential Pairwise Reactions that Drive Solid-State Ceramic Synthesis

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Title: Observing and Modeling the Sequential Pairwise Reactions that Drive Solid-State Ceramic Synthesis
Authors: Miura, Akira Browse this author →KAKEN DB
Bartel, Christopher J. Browse this author
Goto, Yosuke Browse this author
Mizuguchi, Yoshikazu Browse this author
Moriyoshi, Chikako Browse this author
Kuroiwa, Yoshihiro Browse this author
Wang, Yongming Browse this author
Yaguchi, Toshie Browse this author
Shirai, Manabu Browse this author
Nagao, Masanori Browse this author
Rosero-Navarro, Nataly Carolina Browse this author
Tadanaga, Kiyoharu Browse this author →KAKEN DB
Ceder, Gerbrand Browse this author
Sun, Wenhao Browse this author
Keywords: ab initio thermodynamics
ceramics
phase evolution
predictive synthesis
solid‐state synthesis
YBa2Cu3O(6+)(x)
Issue Date: 9-Jun-2021
Publisher: Wiley-Blackwell
Journal Title: Advanced Materials
Start Page: 2100312
Publisher DOI: 10.1002/adma.202100312
Abstract: Solid-state synthesis from powder precursors is the primary processing route to advanced multicomponent ceramic materials. Designing reaction conditions and precursors for ceramic synthesis can be a laborious, trial-and-error process, as heterogeneous mixtures of precursors often evolve through a complicated series of reaction intermediates. Here, ab initio thermodynamics is used to model which pair of precursors has the most reactive interface, enabling the understanding and anticipation of which non-equilibrium intermediates form in the early stages of a solid-state reaction. In situ X-ray diffraction and in situ electron microscopy are then used to observe how these initial intermediates influence phase evolution in the synthesis of the classic high-temperature superconductor YBa2Cu3O6+x (YBCO). The model developed herein rationalizes how the replacement of the traditional BaCO3 precursor with BaO2 redirects phase evolution through a low-temperature eutectic melt, facilitating the formation of YBCO in 30 min instead of 12+ h. Precursor selection plays an important role in tuning the thermodynamics of interfacial reactions and emerges as an important design parameter in planning kinetically favorable synthesis pathways to complex ceramic materials.
Type: article
URI: http://hdl.handle.net/2115/81745
Appears in Collections:工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

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