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Nanoscale oxidation and complex oxide growth on single crystal iron surfaces and external electric field effects

Evidence and attribution

Authority of statements

Prose sections below (Summary, Methods, Findings, etc.) are curated summaries of the publication identified by doi, title, and pdf_path in the front matter above. They are not new primary claims by this wiki.

For definitive numerical values, reaction schemes, and interpretations, use the peer-reviewed article (and optional records under normalized/papers/ when present)—not this page alone.

Summary

Corpus note: this slug points at the galley / proof PDF (papers/Jeon_PCCP_2012_galley.pdf). The same PCCP article is fully curated on [[2012jeon-venue-rsc-cp-2]] using the final article PDF (papers/Jeon_PCCP_Iron_Efield_2013.pdf). The study applies ReaxFF reactive MD to early-stage oxidation and nanoscale oxide growth on Fe(100), Fe(110), and Fe(111) with and without an external electric field (~10 MV/cm). At 300 K over ~1 ns, oxidation rates order roughly (110) > (111) > (100); raising temperature accelerates oxidation. The mechanism discussion highlights oxygen interstitial transport forming non-stoichiometric wüstite-like regions that evolve toward more stoichiometric wüstite/hematite-like films as oxygen uptake proceeds, with increasing cation outward transport. Post-growth relaxation between 600–1500 K yields Arrhenius estimates for oxygen diffusion activation energies near 0.32, 0.26, and 0.28 eV on (100), (110), (111) respectively. The field accelerates early oxidation via interstitial oxygen transport but the oxide approaches a self-limiting thickness; effects on barriers are modest while cation outward migration is slightly promoted.

Methods

Corpus / PDF role: This slug points to a galley/proof PDF (papers/Jeon_PCCP_2012_galley.pdf). For version-of-record protocol detail (supercell sizes, 1 fs integration to 1 ns, 10 MV/cm field implementation, Arrhenius O diffusion post-processing), use [[2012jeon-venue-rsc-cp-2]] and papers/Jeon_PCCP_Iron_Efield_2013.pdf.

1 — MD application (atomistic dynamics) (high level; verify VOR)

At the article level (as summarized on [[2012jeon-venue-rsc-cp-2]]): ReaxFF simulations study dry O₂-driven oxidation on Fe(100), Fe(110), and Fe(111) with controlled O₂ insertion, including runs at 300 K and 900 K, and optional ~10 MV/cm normal electric fields at 300 K implemented via charge–field coupling in the ReaxFF energy/force framework (Eqs. (6)–(9) on the VOR page).

  • Engine / code: ReaxFF reactive MD; N/A — MD engine not confirmed from this galley file in this KB pass—see VOR page.
  • System size & composition: N/A — exact Fe slab atom counts not duplicated here—see [[2012jeon-venue-rsc-cp-2]].
  • Boundaries / periodicity: PBC slab models with vacuum padding along the surface normal are used on the VOR page; N/A — explicit box vectors not copied here from the galley PDF.
  • Ensemble: NVT (VOR page).
  • Timestep: 1 fs (VOR page).
  • Duration / stages: ~1 ns oxidation segment plus shorter reference relaxations on the VOR page; N/A — not re-verified against the galley PDF bytes here.
  • Thermostat / barostat: N/A — thermostat/barostat algorithm naming not copied here—see VOR pdf_path.
  • Temperature: 300 K and 900 K campaigns (VOR summary).
  • Pressure / stress: N/A — hydrostatic pressure control not emphasized in the VOR summary copied here.
  • Electric field: ~10 MV/cm normal field cases at 300 K (VOR summary).
  • Replica / enhanced sampling: N/A — not used (VOR summary).

2 — Force-field training

N/A — application/follow-up analysis of an Fe–O ReaxFF description; see VOR for parameter lineage citations.

3 — Static QM / DFT-only

N/A — not the paper type.

Findings

Same scientific conclusions as [[2012jeon-venue-rsc-cp-2]]: facet-dependent oxidation kinetics, two-stage growth (fast O interstitial ingress then slowing/ saturation), non-stoichiometric early oxide, Arrhenius O diffusion barriers ~0.32/0.26/0.28 eV (no field) and ~0.33/0.24/0.23 eV (10 MV/cm), and field effects strongest in early stages.

  • Retrieval note: cite figures/tables from the final PDF on [[2012jeon-venue-rsc-cp-2]]; keep this page for duplicate-PDF provenance only.

Limitations

Prefer [[2012jeon-venue-rsc-cp-2]] for figure references and any post-proof corrections; this galley file exists for corpus provenance tracking.

Relevance to group

Canonical technical narrative: [[2012jeon-venue-rsc-cp-2]]. Operators maintaining the graph should prefer linking simulation details (timestep, supercell vectors, field implementation) from the version-of-record page to avoid duplicating numbers that may differ between galley and final PDFs.

Citations and evidence anchors

  • DOI: 10.1039/c2cp43490c — Phys. Chem. Chem. Phys., 2013, 15, 1821–1830 (final pagination on VOR PDF).