Antiferroelectric Ceramics for Energy–Efficient Capacitors by Theory–Guided Discovery

Gaur, Anand P. S.; Choudhary, Renu; Liu, Binzhi; Mudryk, Yaroslav; Johnson, Duane D.; Cui, Jun; Tan, Xiaoli

doi:10.1002/adma.202312856

Antiferroelectric Ceramics for Energy–Efficient Capacitors by Theory–Guided Discovery

Journal Article · Wed May 22 00:00:00 EDT 2024 · Advanced Materials

DOI:https://doi.org/10.1002/adma.202312856· OSTI ID:2370310

Gaur, Anand P. S. ^[1]; ^[2]; ^[2]; ^[3]; ^[2]; ^[2]; ^[2]

Iowa State University, Ames, IA (United States); Iowa State University
Iowa State University, Ames, IA (United States)
Ames Laboratory (AMES), Ames, IA (United States)

Antiferroelectric ceramics, via the electric-field-induced antiferroelectric (AFE)–ferroelectric (FE) phase transitions, show great promise for high-energy-density capacitors. Yet, currently, only 70–80% energy release is found during a charge–discharge cycle. Here, for PbZrO₃-based oxides, geometric nonlinear theory of martensitic phase transitions is applied (first used to guide supercompatible shape-memory alloys) to predict the reversibility of the AFE–FE transition by using density-functional theory to assess AFE/FE interfacial lattice-mismatch strain that assures ultralow electric hysteresis and extended fatigue lifetime. A good correlation of mismatch strain with electric hysteresis, hence, with energy efficiency of AFE capacitors is observed. Here, guided by theory, high-throughput material search is conducted and AFE compositions with a near-perfect charge–discharge energy efficiency (98.2%), i.e., near-zero hysteresis are discovered. And the fatigue life of the capacitor reaches 79.5 million charge–discharge cycles, a factor of 80 enhancement over AFE ceramics with large electric hysteresis.

View Accepted Manuscript (DOE)

Research Organization:: Iowa State University, Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Materials & Manufacturing Technologies Office (AMMTO)

Grant/Contract Number:: EE0009105

OSTI ID:: 2370310

Journal Information:: Advanced Materials, Journal Name: Advanced Materials Journal Issue: 31 Vol. 36; ISSN 0935-9648

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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PbZrO3-based oxides
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Antiferroelectric Ceramics for Energy–Efficient Capacitors by Theory–Guided Discovery

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