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Understanding the influence of defects and surface chemistry on ferroelectric switching: a ReaxFF investigation of BaTiO3 (publisher proof PDF)

Summary

This wiki slug points at an RSC Phys. Chem. Chem. Phys. publisher proof PDF (Akbarian_PCCP_BaTiO3_2019_proof.pdf) for the same article as DOI 10.1039/C9CP02955A. The peer-reviewed work develops an extensible atomistic ReaxFF for BaTiO₃ that captures field- and temperature-driven ferroelectric hysteresis together with effects of surface chemistry and bulk oxygen vacancies. Simulations are connected to experimental themes discussed in the paper, including a critical thickness near 4.8 nm below which ferroelectricity is suppressed, reductions in polarization and Curie temperature when vacancies migrate and cluster, and domain-wall interactions with surfaces that alter switching pathways—see the version-of-record page [[2019akbarian-physical-che-understanding-influence]] for authoritative wording and pagination. Maintainers should treat this slug as a duplicate stream for bibliographic provenance, not as the canonical text for quotations. Duplicate PDFs are common in publisher workflows; this entry documents one such stream explicitly.

Methods

This slug is bibliographic provenance for an RSC publisher proof PDF (papers/Akbarian_PCCP_BaTiO3_2019_proof.pdf) of the same article as DOI 10.1039/C9CP02955A. For tabulated simulation settings (integrator, timestep, thermostat/barostat, supercell sizes, field ramps, production lengths), treat the version-of-record article PDF and Methods/SI as authoritative; proof exports can reorder pages and should not be the only source for copy/paste input decks.

MD application (ReaxFF, BaTiO₃ ferroelectrics). The peer-reviewed study uses ReaxFF reactive MD to treat field- and temperature-driven polarization switching in BaTiO₃, including bulk oxygen vacancies and surface chemistry effects discussed in the article (see [[2019akbarian-physical-che-understanding-influence]] for the corpus “reading copy”). Engine / code: N/A — not extracted from the proof PDF text layer on this curation pass; confirm any explicit code naming on the VOR page/PDF. System size & composition: N/A — not re-tabulated from this proof stream; supercell stoichiometry and atom counts are on the VOR Methods/SI. Boundaries / periodicity: the published ferroelectric supercells use 3D periodic boundary conditions (PBC) as usual for bulk polar switching; any slab-like variants or fixed layers—N/A to quote here—are specified on the VOR article. Ensemble: constant-temperature MD (NVT-class integration is typical for the reported ramps; confirm label and thermostat on the VOR page). Timestep, duration/stages, barostat, pressure, electric field, enhanced sampling: N/A — not re-tabulated here; import integrator timestep, equilibration/production spans, and field protocols from the VOR Methods/SI rather than this proof PDF.

Force-field training. The article develops an extensible BaTiO₃-focused ReaxFF parameterization tied to QM training benchmarks and experimental anchors summarized on [[2019akbarian-physical-che-understanding-influence]]. N/A — training tables and optimizer call-outs are not duplicated on this proof-ingest page.

Static QM. N/A — not the dominant Methods block for this publication relative to the reactive MD ferroelectric study; any static DFT references should be followed from the VOR article’s training/validation discussion.

Findings

Mechanistic conclusions about vacancy–domain-wall–surface coupling and switching behavior are summarized on the primary wiki page cited above; this proof ingest should not be used when page-level citation to the final article is required. Substantive scientific findings are not duplicated here in full to avoid divergence from the VOR wording; use the sibling page for thesis-quality citations. Automated ingest pipelines should map both SHA variants to the same DOI to prevent duplicate bibliographic entries in downstream indices. For scientific substance, the reader should rely on [[2019akbarian-physical-che-understanding-influence]] for figure-quality reproduction of polarization–field loops, vacancy formation energies, and surface termination comparisons, because those quantitative panels may render differently in proof exports. The proof PDF remains valuable for provenance audits showing what the group ingested on a particular date even after the VOR file replaces it in workflows. External readers discovering this slug first should follow the sibling page for polar–field hysteresis plots and vacancy migration narratives.

Limitations

Proof PDFs can differ subtly from the version of record; prefer papers/Akbarian_PCCP_BaTiO3_2019.pdf via the sibling slug for stable corpus reference.

Relevance to group

Perovskite ferroelectrics with ReaxFF; van Duin-group co-authorship documented on the primary note.

Citations and evidence anchors

Reader notes (navigation)