What question did this study set out to answer?

Investigate electric-field-induced polarization switching dynamics and microscopic dipolar patterns in BaTiO3 and PbTiO3 single crystals across monodomain and 180° domain wall configurations.

August 16, 2026Journal of Applied Physics

Molecular dynamics study of ferroelectric switching mechanisms in monodomain and 180° domain walls of BaTiO3 and PbTiO3

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Authors

RKRaseong KimIntel (United States)SPSuehyun ParkGeorgia Institute of Technology IYIan A. YoungIntel (United States)

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Overview

Molecular dynamics study uncovers distinct polarization switching pathways in BaTiO3 and PbTiO3 single crystals, highlighting material-specific mechanisms for advanced nanoelectronics.

Key Points

Investigate electric-field-induced polarization switching dynamics and microscopic dipolar patterns in BaTiO3 and PbTiO3 single crystals across monodomain and 180° domain wall configurations.
Performed molecular dynamics (MD) simulations of single-crystal BaTiO3 and PbTiO3 under applied electric fields.
Initialized simulation cells in either monodomain configurations or structures containing 180° domain walls.
Tracked both macroscopic switching kinetics and local microscopic dipole configurations across varying electric field strengths.
BaTiO3 transitions from Kolmogorov–Avrami–Ishibashi (KAI) to nucleation-limited switching (NLS) at intermediate fields in domain wall configurations, reaching homogeneous switching (HS) at high fields across all configurations.
PbTiO3 switching pathways depend strictly on the initial domain state, following a KAI-to-HS pathway in the presence of domain walls and an NLS-to-HS pathway in monodomain systems due to differences in nucleation versus wall motion activation fields.
PbTiO3 forms transient polarization vortices and curved dipolar structures characteristic of non-Ising behavior, whereas BaTiO3 exhibits anisotropic domain growth with directionally biased chain correlations.

Cite This Study

Kim et al. (2026) studied this question.

synapsesocial.com/papers/6a817a33f2fb91fc834ade14 https://doi.org/10.1063/5.0341581

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August 16, 2026Journal of Applied Physics

Molecular dynamics study of ferroelectric switching mechanisms in monodomain and 180° domain walls of BaTiO3 and PbTiO3

View Full Paper

Ask AI

Bookmark

Authors

RKRaseong KimIntel (United States)SPSuehyun ParkGeorgia Institute of Technology IYIan A. YoungIntel (United States)

Discussion

Member takes

Overview

Molecular dynamics study uncovers distinct polarization switching pathways in BaTiO3 and PbTiO3 single crystals, highlighting material-specific mechanisms for advanced nanoelectronics.

Key Points

Investigate electric-field-induced polarization switching dynamics and microscopic dipolar patterns in BaTiO3 and PbTiO3 single crystals across monodomain and 180° domain wall configurations.
Performed molecular dynamics (MD) simulations of single-crystal BaTiO3 and PbTiO3 under applied electric fields.
Initialized simulation cells in either monodomain configurations or structures containing 180° domain walls.
Tracked both macroscopic switching kinetics and local microscopic dipole configurations across varying electric field strengths.
BaTiO3 transitions from Kolmogorov–Avrami–Ishibashi (KAI) to nucleation-limited switching (NLS) at intermediate fields in domain wall configurations, reaching homogeneous switching (HS) at high fields across all configurations.
PbTiO3 switching pathways depend strictly on the initial domain state, following a KAI-to-HS pathway in the presence of domain walls and an NLS-to-HS pathway in monodomain systems due to differences in nucleation versus wall motion activation fields.
PbTiO3 forms transient polarization vortices and curved dipolar structures characteristic of non-Ising behavior, whereas BaTiO3 exhibits anisotropic domain growth with directionally biased chain correlations.

Cite This Study

Kim et al. (2026) studied this question.

synapsesocial.com/papers/6a817a33f2fb91fc834ade14 https://doi.org/10.1063/5.0341581

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