High-entropy ceramics: Propelling applications through disorder

Toher, Cormac; Oses, Corey; Esters, Marco; Hicks, David; Kotsonis, George N.; Rost, Christina M.; Brenner, Donald W.; Maria, Jon‐Paul; Curtarolo, Stefano

doi:10.1557/s43577-022-00281-x

Cited by 38 publications

(24 citation statements)

References 87 publications

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“…The goal of this Perspective will be to establish a framework for articulating and beginning to address these questions. We hope that this Perspective article will complement a number of excellent existing reviews that have surveyed known HEO materials, , discussed their design principles and synthesis, addressed their thermodynamics, ,, and examined their functional properties. ,− , …”

Section: Introductionmentioning

confidence: 99%

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Understanding the Role of Entropy in High Entropy Oxides

et al. 2023

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The field of high entropy oxides (HEOs) flips traditional materials science paradigms on their head by seeking to understand what properties arise in the presence of profound configurational disorder. This disorder, which originates from multiple elements sharing a single lattice site, can take on a kaleidoscopic character due to the vast numbers of possible elemental combinations. High configurational disorder appears to imbue some HEOs with functional properties that far surpass their nondisordered analogs. While experimental discoveries abound, efforts to characterize the true magnitude of the configurational entropy and understand its role in stabilizing new phases and generating superior functional properties have lagged behind. Understanding the role of configurational disorder in existing HEOs is the crucial link to unlocking the rational design of new HEOs with targeted properties. In this Perspective, we attempt to establish a framework for articulating and beginning to address these questions in pursuit of a deeper understanding of the true role of entropy in HEOs.

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Section: Introductionmentioning

confidence: 99%

“…We hope that this Perspective article will complement a number of excellent existing reviews that have surveyed known HEO materials, 19,20 discussed their design principles and synthesis, 21 addressed their thermodynamics, 11,19,22 and examined their functional properties. 11,[19][20][21]23…”

Section: Introductionmentioning

confidence: 99%

Understanding the Role of Entropy in High Entropy Oxides

et al. 2023

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“…Finally, the article by Toher et al 45 examines nonmetallic materials and summarizes progress on disorder-enhanced properties of HECs. They discuss how configurational entropy can stabilize multicomponent ceramics, more so than metallic alloys.…”

Section: In This Issuementioning

confidence: 99%

High-entropy materials

George

Ritchie

2022

MRS Bulletin

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Primarily over the last decade, the concept of multiple-principal-element metallic materials, commonly referred to as high-entropy alloys, or more generally, high-entropy materials, has taken the field of materials science, particularly structural metallurgy, by storm, at least as measured by the plethora of publications that are focused on this topic. In this article and the following six articles, we attempt to distill what all this is about, with a description of why these materials may be important, why they may differ from traditional materials and how theoretical, computational, and experimental studies can shed light on the science underlying their behavior and potential application.

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“…High-entropy oxides (HEOs) have been considered as one kind of promising thermal barrier coating (TBC), which can meet the demands of the high-temperature application in jet and industrial gas-turbine engines [1][2][3] . The appealing functionality can be originated from their superior compositional exibility, which can be described as large lattice distortion, sluggish kinetics, increased size and mass disorder [4][5][6][7] . These descriptive parameters could be treated as the genes/basic building-blocks or the so-called key physical parameters (KPPs) addressing the correlations between mechanical and thermal properties, which present a relatively straightforward physics-informed relationship with the target property/performance 4,8,9 , such as lattice distortion for solid-solution strengthen and alloy composition for thermal expansion coe cient and heat capacity 9 .…”

Section: Introductionmentioning

confidence: 99%

“…Attributing to the potential low κ of HEPOs largely originates from the lattice distortion effect 6,7,14 , lattice engineering has been inspired and developed as a viable strategy to optimize both electronic and atomic environments by employing the local lattice distortions constituting an effective descriptor 4 . For instance, size disorder 7,14 has been proposed to decrease the κ by inducing severe anharmonicity, which results in enhanced multi-phonon scatting. Moreover, the glass-like phenomenon 15 and liquid-like behavior 16 could yield ultralow lattice thermal conductivity by the resonant phonon scattering and elimination of some vibrational modes, indicating that serious lattice distortion would be an effective strategy to reduce the κ 17 .…”

Section: Introductionmentioning

confidence: 99%

Discovering the Ultralow Thermal Conductive High-Entropy Pyrochlore Oxides Through the Hybrid Knowledge-Assisted Data-Driven Machine Learning

Wang

Zhang

Ren

et al. 2023

Preprint

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Lattice engineering and distortion have been considered one kind of effective strategies discovering advanced materials. The instinct chemical flexibility of high-entropy pyrochlore oxides (HEPOs) motivate/accelerate to tailor the target properties through phase transformations and lattice distortion. Here, a hybrid knowledge-assisted data-driven machine learning (ML) strategy is utilized to discover the HEPOs with low thermal conductivity (𝜅) through 17 rare-earth (RE = Sc, Y, La ~ Lu) solutes optimized A-site of A2B2O7. A designing routine integrating the ML and high throughput first-principles has been proposed to predict the key physical parameter (KPPs) correlated to the targeted 𝜅 of advanced HEPOs. Among the smart-designed 6188 (5RE0.2)2Zr2O7 HEPOs, the best candidates are addressed and validated by the principles of severe lattice distortion and local phase transformation, which effectively reduce 𝜅 by the strong multi-phonon scatting and weak interatomic interactions. Particularly, (Sc0.2Y0.2La0.2Ce0.2Pr0.2)2Zr2O7 with predicted κ below 1.59 Wm−1 K− 1 is selected to be verified, which match well with the experimental κ = 1.69 Wm−1 K− 1 at 300K and could be further decreased to 0.14 Wm−1 K− 1 at 1473K. Moreover, the coupling effects of lattice vibrations and charges on heat transfer are revealed by the cross-validations of various models, indicating that the weak bonds with low electronegativity and few bonding charge density and the lattice distortion (r*) identified by cation radius ratio (rA/rB) should be the KPPs to decrease κ efficiently. This work supports an intelligent designing strategy with limited atomic and electronic KPPs to accelerate the development of advanced multi-component HEPOs with properties/performance at multi-scales.

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High-entropy ceramics: Propelling applications through disorder

Cited by 38 publications

References 87 publications

Understanding the Role of Entropy in High Entropy Oxides

Understanding the Role of Entropy in High Entropy Oxides

High-entropy materials

Discovering the Ultralow Thermal Conductive High-Entropy Pyrochlore Oxides Through the Hybrid Knowledge-Assisted Data-Driven Machine Learning

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