Local-phase framework for the BaTi1-xZrxO3 phase diagram: from ferroelectricity to dipolar glass

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F25%3A00644109" target="_blank" >RIV/68378271:_____/25:00644109 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1103/kz7p-t99d" target="_blank" >https://doi.org/10.1103/kz7p-t99d</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/kz7p-t99d" target="_blank" >10.1103/kz7p-t99d</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Local-phase framework for the BaTi1-xZrxO3 phase diagram: from ferroelectricity to dipolar glass

Popis výsledku v původním jazyce

We apply a first-principles-based atomistic model to investigate the BaTi1−xZrxO3 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.n

Název v anglickém jazyce

Local-phase framework for the BaTi1-xZrxO3 phase diagram: from ferroelectricity to dipolar glass

Popis výsledku anglicky

We apply a first-principles-based atomistic model to investigate the BaTi1−xZrxO3 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.n

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Review B

ISSN

2469-9950

e-ISSN

2469-9969

Svazek periodika

112

Číslo periodika v rámci svazku

21

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

214105

Kód UT WoS článku

001643215500005

EID výsledku v databázi Scopus

2-s2.0-105026257702