Tailoring Relaxor Antiferroelectric Ceramics for Energy Storage (TRACES)

Investigator
Provider and programme
GACR » International Lead Agency
Commencement date
4/1/2024
Completion date
3/31/2027
Registration number
24-10699K
Producing energy from renewable sources imposes challenges related to storing a constantly fluctuating energy. The development of innovative materials for high-energy storage with good temperature stability is therefore essential for applications in electric vehicles, aeronautics, geothermal energy exploitation, etc. Nowadays, no material completely meets the current industrial requirements. Recent models describing the energy density and efficiency of antiferroelectric materials provide an encouraging guidance towards achieving good storage properties in small, light, inexpensive, and environmentally-friendly components. In this interdisciplinary bilateral Czech-Slovenian project we propose to develop new environment-friendly, lead-free relaxor antiferroelectric materials and to design proof-of-concept multilayer capacitors on the basis of lattice-dynamics and structure-property characterization of materials across multiple length-scales, supported by simulations and modelling.

News & Events

  • Poster presentation of results in the international conference FerroSchool in Ljubljana, Slovenia, 21th November 2024. DOI: 0.13140/RG.2.2.19216.93447
  • Poster presentation of results in the international conference UFFC-ISAF Joint Symposium September 2024, Taipei DOI: 0.13140/RG.2.2.11122.11205
  • Talk and poster presentation of results in the international conference Isydma’9 in Marrakesh, 7th May 2025.
Elena Buixaderas
The international conference Isydma’9 in Marrakesh, 7th May 2025.

Leaders & Team

Elena Buixaderas
Mojca Otoničar

Dr. Elena Buixaderas
Institute of Physics of the Czech Academy of Sciences
Prague, Czechia

Dr. Mojca Otoničar
                             Jožef Stefan Institute                             
Ljubljana, Slovenia

FZU team
FZU team of the project TRACES.

Highlights

Phonon studies of the phase transition sequence in an antiferroelectric single crystal

Phonon studies of the phase transition sequence in antiferroelectric single crystal of Pb(Hf0.83Sn0.17)O3
Anirudh K R, Cosme Milesi-Brault, Christelle Kadlec, Dmitry Nuzhnyy, Andrzej Majchrowski, Magdalena Krupska-Klimczak, Irena Jankowska-Sumara and Elena Buixaderas
Journal of Applied Physics 138, 104101 (2025).

The investigation of Pb(Hf,Sn)O3 and the fundamental mechanism of its antiferroelectric properties help to advance in the field of materials for energy storage. This paper aims to better understand the lattice dynamics and the different phonons that drive the exotic phase transitions of this system, including an unknown intermediate phase at high temperatures.

The sequence of phase transitions in PbHf0.83Sn0.17O3 (PHS-17) has been studied by THz, far infrared, and Raman spectroscopies. Spectroscopic investigations revealed the complementary behaviour of both polar and non-polar phonons and their impact on the lattice dynamics, concluding that the sequence of phase transitions for PHS-17 on cooling is PE → IM → AFE2 → AFE1. 

Symmetry analysis and optical observations revealed that the intermediate IM phase has plausible tetragonal symmetry and it is, driven by an polar instability from the center of the Brillouin zone. Domain dynamics suggests that the presence of Sn triggers the development of the IM phase with its distinctive tweed pattern. The overall transformation from the cubic paraelectric phase (PE) to the final antiferroelectric orthorhombic Pbam phase (AFE1) thus involves two middle phases that sequentially accommodate the shifts of Pb atoms and tilts of the oxygen octahedra. The Pb atom is more sensitive to the high temperature phase transitions through strong dielectric anomalies, while oxygen atoms are more significant in the AFE2 and AFE1 phases, where their antiferrodistortive modes become the main driving force. 

Schematics of the phase transition sequence in antiferroelectric Pb(Hf0.83Sn0.17)O3.
Schematics of the phase transition sequence in antiferroelectric Pb(Hf0.83Sn0.17)O3.

 

Understanding the influence of cationic substitution on antiferroelectricity

Revisiting phonons and the phase transition sequence in antiferroelectric Pb0.98La0.02(Zr0.95Ti0.05)O3
Anirudh K R, Cosme Milesi-Brault, Přemysl Vaněk, Esther de Prado and Elena Buixaderas
Phys. Scr. 100, 075908 (2025).

This paper, using calorimetry, XRD and Raman spectroscopy, reveals how subtle compositional effects modify the phase transition sequence and the fundamental lattice dynamics of PZT 95/5 ceramics, stabilizing its antiferroelectric state at higher temperatures and introducing intermediate IC phases. This helps to understand the compositional substitutions effects in other antiferroelectric materials.

Phase diagram of PLZT
Temperature-La content phase diagram for PLZT 100x/95/5. Thermal hysteresis is seen in the line between the two ferroelectric states in PZT 95/5 and in the line between the two antiferroelectric states in PLZT.

 

Publications

  • Phonon studies of the phase transition sequence in antiferroelectric single crystal of Pb(Hf0.83Sn0.17)O3
    Anirudh K R, Cosme Milesi-Brault, Christelle Kadlec, Dmitry Nuzhnyy, Andrzej Majchrowski, Magdalena Krupska-Klimczak, Irena Jankowska-Sumara, and Elena Buixaderas,
    Journal of Applied Physics 138, 104101 (2025).
  • Revisiting phonons and the phase transition sequence in antiferroelectric Pb0.98La0.02(Zr0.95Ti0.05)O3
    Anirudh K R, Cosme Milesi-Brault, Přemysl Vaněk, Esther de Prado, and Elena Buixaderas,
    Phys. Scr. 100, 075908 (2025).

Reports

(more detailed reports available on request)