Local-phase framework for the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi>BaTi</mml:mi> <mml:mrow> <mml:mn>1</mml:mn> <mml:mo>−</mml:mo> <mml:mi>x</mml:mi> </mml:mrow> </mml:msub> <mml:msub> <mml:mi>Zr</mml

We apply a first-principles-based atomistic model to investigate the ${\mathrm{BaTi}}_{1\ensuremath{-}x}Z{r}_{x}{O}_{3}$ phase diagram, focusing on both macroscopic and local structural changes. Our approach, which combines molecular dynamics with machine learning techniques, accurately captures the influence of Ti and Zr cations on their local environment and its evolution with composition and temperature. The computed phase diagram shows excellent agreement with existing experimental and theoretical data. Beyond reproducing known results, our analysis reveals that the behavior of the solid solution across different compositions and temperatures can be understood in terms of coexisting Ti cells with different symmetries, whose stability depends on the local B-site configuration. This local-phase-based approach provides a unified description of the distinct regions of the solid solution---including ferroelectric, relaxor, and dipolar glass phases---and captures the continuous evolution from one regime to another. Our findings demonstrate how atomic-level distortions drive the complex macroscopic behavior of the material.

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Journal
Physical review. B./Physical review. B
Published
2025-11-20
DOI
https://doi.org/10.1103/kz7p-t99d
Citations
1
Primary Topic
Ferroelectric and Piezoelectric Materials
Type
article
Field-Weighted Citation Impact
0.52
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article

Local-phase framework for the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi>BaTi</mml:mi> <mml:mrow> <mml:mn>1</mml:mn> <mml:mo>−</mml:mo> <mml:mi>x</mml:mi> </mml:mrow> </mml:msub> <mml:msub> <mml:mi>Zr</mml

F. Aquistapace, F. Di Rino, M. G. Stachiotti, M. Sepliarsky et al.
1 citations
Physical review. B./Physical review. B
Ferroelectric and Piezoelectric Materials
0.52
article

Local-phase framework for the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi>BaTi</mml:mi> <mml:mrow> <mml:mn>1</mml:mn> <mml:mo>−</mml:mo> <mml:mi>x</mml:mi> </mml:mrow> </mml:msub> <mml:msub> <mml:mi>Zr</mml

F. Aquistapace, F. Di Rino, M. G. Stachiotti, M. Sepliarsky, R. Machado
article en
1 citations

Abstract

We apply a first-principles-based atomistic model to investigate the ${\mathrm{BaTi}}_{1\ensuremath{-}x}Z{r}_{x}{O}_{3}$ phase diagram, focusing on both macroscopic and local structural changes. Our approach, which combines molecular dynamics with machine learning techniques, accurately captures the influence of Ti and Zr cations on their local environment and its evolution with composition and temperature. The computed phase diagram shows excellent agreement with existing experimental and theoretical data. Beyond reproducing known results, our analysis reveals that the behavior of the solid solution across different compositions and temperatures can be understood in terms of coexisting Ti cells with different symmetries, whose stability depends on the local B-site configuration. This local-phase-based approach provides a unified description of the distinct regions of the solid solution---including ferroelectric, relaxor, and dipolar glass phases---and captures the continuous evolution from one regime to another. Our findings demonstrate how atomic-level distortions drive the complex macroscopic behavior of the material.

Physical review. B./Physical review. BVol. 112(21)
University of Padua (IT), Czech Academy of Sciences (CZ), Istituto Nazionale di Fisica Nucleare, Galileo Galilei Institute for Theoretical Physics (IT), FZU ‒ Institute of Physics of the Academy of Sciences of the Czech Republic (CZ), Institute of Physics Rosario (AR)
Openalex Percentile: Top 30%
Ferroelectric and Piezoelectric Materials
0.52
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