Discovery of a reversible redox-induced order-disorder transition in a 10-component compositionally complex ceramic

Zhang, Dawei; Chen, Yan; Feng, Tianshi; Yu, Dunji; An, Ke; Chen, Renkun; Luo, Jian

doi:10.1016/j.scriptamat.2022.114699

Cited by 12 publications

(4 citation statements)

References 43 publications

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“…In general, GBs in HEAs and CCAs are more difficult to model because of the large compositional spaces (where machine learning can be helpful); modeling GBs in HEAs and CCAs is also challenging because of less reliable interatomic potentials and available thermodynamic data for these multicomponent materials. It is even more difficult to predict GB properties (and subsequently compute GB diagrams) for the diversifying classes of high-entropy ceramics (HECs) [66,67] and compositionally complex ceramics (CCCs), [66,[169][170][171][172], which have attracted substantial and exponentially growing research interests recently. GBs in high-entropy (and compositionally complex) oxides, [66,169,[172][173][174][175] borides, [176][177][178][179] carbides, [180][181][182] silicides, [183,184] and fluorides [185] with diversifying crystal structures and different bonding characters can possess exotic yet intriguing F I G U R E 15 Computing GB diagrams of thermodynamic and mechanical properties for Ga-doped Al.…”

Section: Discussionmentioning

confidence: 99%

Computing grain boundary “phase” diagrams

Luo

2023

Interdisciplinary Materials

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Grain boundaries (GBs) can be treated as two‐dimensional (2‐D) interfacial phases (also called “complexions”) that can undergo interfacial phase‐like transitions. As bulk phase diagrams and calculation of phase diagram (CALPHAD) methods serve as a foundation for modern materials science, we propose to extend them to GBs to have equally significant impacts. This perspective article reviews a series of studies to compute the GB counterparts to bulk phase diagrams. First, a phenomenological interfacial thermodynamic model was developed to construct GB lambda diagrams to forecast high‐temperature GB disordering and related trends in sintering and other properties for both metallic and ceramic materials. In parallel, an Ising‐type lattice statistical thermodynamic model was utilized to construct GB adsorption (segregation) diagrams, which predicted first‐order GB adsorption transitions and critical phenomena. These two simplified thermodynamic models emphasize the GB structural (disordering) and chemical (adsorption) aspects, respectively. Subsequently, hybrid Monte Carlo and molecular dynamics atomistic simulations were used to compute more rigorous and accurate GB “phase” diagrams. Computed GB diagrams of thermodynamic and structural properties were further extended to include mechanical properties. Moreover, machine learning algorithms were combined with atomistic simulations to predict GB properties as functions of four independent compositional variables and temperature in a 5‐D space for a given GB in high‐entropy alloys or as functions of five GB macroscopic (crystallographic) degrees of freedom plus temperature and composition for a binary alloy in a 7‐D space. Other relevant studies are also examined. Future perspective and outlook, including two emerging fields of high‐entropy grain boundaries (HEGBs) and electrically (or electrochemically) induced GB transitions, are discussed.

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Section: Discussionmentioning

confidence: 99%

Computing grain boundary “phase” diagrams

Luo

2023

Interdisciplinary Materials

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“…Ambient XRD patterns were measured between 10 and 90°2θ with a step size of 0.026°. HTXRD patterns were measured between 18 and 56°2θ with a step size of 0.026°and an acquisition time of 316 s at 11 °C intervals from room temperature to 1100 °C. The use of Co Kα radiation was essential to minimize fluorescence and uncover minor impurity phases.…”

Section: Chemistry Of Materialsmentioning

confidence: 99%

“…Several perovskite CCOs have shown promise as stable and high performing materials for energy storage/ transformation applications. 14−16 These studies uncovered instances of property or structure tuning, 7−9,14,15 specific short-range order motifs, 7 order−disorder transformations, 10,11 multi-phase regions, 13 and other crystal-chemical phenomena. Nano-size effects ubiquitous in nanosystems arise due to high surface area to volume ratios, non-equilibrium surface structures, unique shape/morphology, high interfacial energy, and more, offering further opportunities to explore phase space within the HEO/CCO paradigm.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Intentional efforts in designing and exploiting the wider class of CCOs can be embraced, including medium-entropy and non-equimolar composition oxides, with the recognition that they provide an even wider, highly tunable phase space. For example, a number of recent works have highlighted the inherent flexibility and potential promise of exploring CCOs by achieving low thermal conductivity and high stiffness among fluorite, , pyrochlore, − weberite, fergusonite, and bixbyite systems. Several perovskite CCOs have shown promise as stable and high performing materials for energy storage/transformation applications. − These studies uncovered instances of property or structure tuning, − ,, specific short-range order motifs, order–disorder transformations, , multi-phase regions, and other crystal-chemical phenomena.…”

Section: Introductionmentioning

confidence: 99%

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Phase Selectivity and Stability in Compositionally Complex Nano (nA_1/n)Co₂O₄

Wang,

Metz,

Calì

et al. 2023

Chem. Mater.

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A family of compositionally complex spinels with the formula(nA 1/n )Co 2 O 4 (A = combinations of Mg, Cr, Mn, Fe, Co, Ni, Cu, and Zn) was synthesized using a low-temperature softtemplating method. The phase selectivity and the temperature stability window for the series were found to depend strongly upon the A-site composition and only modestly on the number of elements (n) present on the A-site. Select control reactions and in situ high-temperature X-ray diffraction (XRD) uncovered a propensity for temperature-activated de-mixing for compositions containing Mg, Ni, Mn, and Fe. The A-site cations exhibit spatially heterogeneous distributions in the as-formed spinels, which diminish with intermediate thermal annealing, as shown by scanning transmission electron microscopy (STEM)/energy dispersive spectroscopy (EDS) and X-ray line profile analysis. The single spinel phases obtained are metastable, separating into a mix of impurity phases and multiple spinel phases with higher temperature annealing. Furthermore, we demonstrate that a "continuous lattice" parameterization of the compositionally complex oxide structure provides a rapid means by which to examine the heterogeneity of the cation distribution through full profile refinement. The demonstrated tunability of the cation distribution or clustering in these compositionally complex spinels via thermodynamic levers affords interesting opportunities for rational design of functional materials.

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Review: high-entropy borides—challenges and opportunities

Qureshi,

Khan,

Pali

2024

J Mater Sci

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Discovery of a reversible redox-induced order-disorder transition in a 10-component compositionally complex ceramic

Cited by 12 publications

References 43 publications

Computing grain boundary “phase” diagrams

Computing grain boundary “phase” diagrams

Phase Selectivity and Stability in Compositionally Complex Nano (nA_1/n)Co₂O₄

Review: high-entropy borides—challenges and opportunities

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Discovery of a reversible redox-induced order-disorder transition in a 10-component compositionally complex ceramic

Cited by 12 publications

References 43 publications

Computing grain boundary “phase” diagrams

Computing grain boundary “phase” diagrams

Phase Selectivity and Stability in Compositionally Complex Nano (nA1/n)Co2O4

Review: high-entropy borides—challenges and opportunities

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Phase Selectivity and Stability in Compositionally Complex Nano (nA_1/n)Co₂O₄