1. Observing and Modeling the Sequential Pairwise Reactions that Drive Solid-State Ceramic Synthesis
- Author
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Manabu Shirai, Yoshikazu Mizuguchi, Nataly Carolina Rosero-Navarro, Masanori Nagao, Kiyoharu Tadanaga, Yoshihiro Kuroiwa, Wenhao Sun, Yosuke Goto, Gerbrand Ceder, Akira Miura, Yongming Wang, Toshie Yaguchi, Christopher J. Bartel, and Chikako Moriyoshi
- Subjects
ab initio thermodynamics ,predictive synthesis ,Materials science ,Ab initio ,Solid-state ,FOS: Physical sciences ,02 engineering and technology ,Reaction intermediate ,ceramics ,010402 general chemistry ,01 natural sciences ,(6+) ,solid‐ ,Engineering ,(x) ,General Materials Science ,phase evolution ,Ceramic ,Nanoscience & Nanotechnology ,YBa 2Cu 3O 6+ x ,state synthesis ,Eutectic system ,Reaction conditions ,Condensed Matter - Materials Science ,Primary (chemistry) ,YBa2Cu3O(6+)(x) ,Mechanical Engineering ,Materials Science (cond-mat.mtrl-sci) ,O-3 ,YBa ,021001 nanoscience & nanotechnology ,Phase evolution ,cond-mat.mtrl-sci ,0104 chemical sciences ,solid‐state synthesis ,Cu-2 ,Chemical engineering ,Mechanics of Materials ,visual_art ,solid-state synthesis ,Physical Sciences ,Chemical Sciences ,visual_art.visual_art_medium ,0210 nano-technology - Abstract
Author(s): Miura, Akira; Bartel, Christopher J; Goto, Yosuke; Mizuguchi, Yoshikazu; Moriyoshi, Chikako; Kuroiwa, Yoshihiro; Wang, Yongming; Yaguchi, Toshie; Shirai, Manabu; Nagao, Masanori; Rosero-Navarro, Nataly Carolina; Tadanaga, Kiyoharu; Ceder, Gerbrand; Sun, Wenhao | 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 YBa2 Cu3 O6+ x n (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.
- Published
- 2021