Skip to content
DraconiticResearch
Search Sources API
194,161 studies31 sourcesUpdated just now
PreprintCC BY 4.0arXiv

Impact of Chemical Clustering on the Structural, Topological, and Functional Properties of Ba(ZrxTi1−x)O3: An Atomistic Simulation Study

  • Matias Baldassin
  • Rodrigo Machado
  • Marcelo Sepliarsky
  • Marcelo G. Stachiotti
Open at sourcePDFDOICite

Abstract

Barium zirconate titanate, Ba(ZrxTi1−x)O3 (BZT), is a leading lead-free candidate for high-performance electronic components due to its highly tunable ferroelectric-to-relaxor transition. In this study, we employ molecular dynamics simulations to investigate the effects of local chemical clustering on the structural and functional properties of BZT in both ferroelectric (x = 0.2) and relaxor (x = 0.4) regimes. Crucially, we demonstrate that Zr clustering induces a significant enhancement of local polarization across both compositions. Rather than a purely volume-driven effect, this enhancement is fundamentally governed by a spatial redistribution of local structural phases (rhombohedral, orthorhombic, and tetragonal); Zr segregation forms larger, continuous Ti-rich regions that expand highly polar rhombohedral domains and foster cooperative dipolar alignment. This cooperative coupling thermally stabilizes the local polar order, systematically elevating the Curie, maximum permittivity, and Burns temperatures. Focusing on the relaxor composition (x = 0.4), chemical segregation promotes the formation of resilient, swirling polar topological textures,categorized into vortices circulating around Zr-rich clusters and interstitial vortices localized within the Ti-rich matrix. These topological structures act as effective pinning barriers against polarization reversal, driving pronounced electrical hardening with elevated coercive fields. Ultimately, these findings establish a quantitative link between nanoscale compositional heterogeneity, polar domain topology, and macroscopic performance, providing a robust framework for engineering lead-free perovskites via local chemical order control.

Related

  1. First-principles investigation of structural, mechanical, vibrational, thermal, electronic and optical properties of Na3Bi: a topological Dirac semimetal
    Maisha Fahmida, Syed Shovon Mahbub Mahin, Suptajoy Barua +1
    arXivPreprintCC BY 4.0Full textCondensed matterarXiv
  2. Structural, electronic, and optical properties of hexagonal GeSn from density functional theory
    Yetkin Pulcu, János Koltai, Andor Kormányos +1
    arXivPreprintCC BY 4.0Full textCondensed matterarXiv
  3. Galaxy Clustering Can Reveal Host-Galaxy Properties of Binary Black Hole Mergers
    Daiki Watarai, Hayato Imafuku, Fumihiro Chuman
    arXivPreprintarXiv licenceFull textCosmologyGalaxiesarXiv
  4. Scalable Simulation of Quantum Dynamics on Topological Quantum Hardware
    Kritanjan Polley, Mark E. Tuckerman
    arXivPreprintCC BY 4.0Full textQuantum physics & quantum informationarXiv
  5. Node role discovery reveals novel structural decompositions and topological shifts in complex networks
    Luís F. Seoane
    Physical Review ResearchPeer-reviewedPublisher termsStatistical & nonlinear physicsCrossref

Cite

BibTeXRIS
BibTeX
@misc{baldassin2026impact,
  title = {{Impact of Chemical Clustering on the Structural, Topological, and Functional Properties of Ba(Zr$_x$Ti$_1-x$)O$_3$: An Atomistic Simulation Study}},
  author = {Matias Baldassin and Rodrigo Machado and Marcelo Sepliarsky and Marcelo G. Stachiotti},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2609.25317},
  eprint = {2609.25317},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2609.25317},
  note = {CC BY 4.0},
}
RIS
TY  - UNPB
TI  - Impact of Chemical Clustering on the Structural, Topological, and Functional Properties of Ba(Zr_xTi_1−x)O_3: An Atomistic Simulation Study
AU  - Matias Baldassin
AU  - Rodrigo Machado
AU  - Marcelo Sepliarsky
AU  - Marcelo G. Stachiotti
PY  - 2026
DA  - 2026/09/21
PB  - arXiv
DO  - 10.48550/arxiv.2609.25317
UR  - https://arxiv.org/abs/2609.25317
AB  - Barium zirconate titanate, Ba(Zr_xTi_1−x)O_3 (BZT), is a leading lead-free candidate for high-performance electronic components due to its highly tunable ferroelectric-to-relaxor transition. In this study, we employ molecular dynamics simulations to investigate the effects of local chemical clustering on the structural and functional properties of BZT in both ferroelectric (x = 0.2) and relaxor (x = 0.4) regimes. Crucially, we demonstrate that Zr clustering induces a significant enhancement of local polarization across both compositions. Rather than a purely volume-driven effect, this enhancement is fundamentally governed by a spatial redistribution of local structural phases (rhombohedral, orthorhombic, and tetragonal); Zr segregation forms larger, continuous Ti-rich regions that expand highly polar rhombohedral domains and foster cooperative dipolar alignment. This cooperative coupling thermally stabilizes the local polar order, systematically elevating the Curie, maximum permittivity, and Burns temperatures. Focusing on the relaxor composition (x = 0.4), chemical segregation promotes the formation of resilient, swirling polar topological textures,categorized into vortices circulating around Zr-rich clusters and interstitial vortices localized within the Ti-rich matrix. These topological structures act as effective pinning barriers against polarization reversal, driving pronounced electrical hardening with elevated coercive fields. Ultimately, these findings establish a quantitative link between nanoscale compositional heterogeneity, polar domain topology, and macroscopic performance, providing a robust framework for engineering lead-free perovskites via local chemical order control.
ER  -