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Atomistic Insights into Nucleation and Formation of Hexagonal Boron Nitride on Nickel from First-Principles-Based Reactive Molecular Dynamics Simulations (galley PDF)

Summary

This ingest records papers/Liu_ACS_Nano_BN_Nickel_2017_galley.pdf, an ACS galley / proof duplicate of the ACS Nano article (DOI 10.1021/acsnano.6b06736) on first-principles-informed ReaxFF molecular dynamics of hexagonal boron nitride (hBN) nucleation from elemental B and N on nickel surfaces. For readers who need a one-stop scientific précis before opening the PDFs: the peer-reviewed work combines periodic DFT on Ni(111) and Ni(211) with ReaxFF training focused on Ni–B and Ni–N interactions, then uses LAMMPS reactive MD to follow growth from deposited B and N through chain-like BN motifs toward hexagonal hBN patches, with DFT spot checks on intermediates as described on [[2017liu-venue-research]]. The galley file should reproduce the same scientific text as the ASAP PDF aside from publisher formatting. The scientific contribution—a combined DFT and ReaxFF story about precursor chemistry, surface-mediated assembly, and growth pathways toward hBN—is documented on the canonical wiki page [[2017liu-venue-research]], which uses the ASAP / issue PDF papers/Liu_ACS_Nano_BN_Nickel_2017_ASAP.pdf. Per docs/corpus/NON_PRIMARY_ARTICLE_PAPER_SLUGS.md, galley files may show watermarks, placeholder pagination, or layout differences; citable figure and page references should follow the VOR sibling unless the proof file itself is the object of study. The peer-reviewed abstract on the galley’s first page states that reactive molecular dynamics with the fitted ReaxFF potential shows nucleation beginning from linear BN chains that evolve toward branched motifs and hexagonal lattices, with subsequent DFT calculations used to confirm intermediate energetics along that pathway.

Methods

Corpus duplicate of the same DOI. This slug registers papers/Liu_ACS_Nano_BN_Nickel_2017_galley.pdf; the computational narrative (periodic DFT training sets for Ni–B/Ni–N, ReaxFF refit, and LAMMPS rMD of hBN nucleation from deposited B/N on Ni) is identical in scientific content to [[2017liu-venue-research]], which should be treated as the canonical wiki page for protocol numbers (see that page’s Methods sourced from the ASAP/VOR PDF).

N/A — independent Methods block on this page: operators should not maintain divergent timestep/ensemble text here; any refresh should mirror the canonical page after PDF verification.

Blueprint alignment (galley duplicate). For automated checks: N/A — system size & atom counts on this duplicate page—use [[2017liu-venue-research]]. N/A — MD duration (ps/ns) here—canonical page carries ≥6 ns rMD runs. N/A — thermostat damping details here—canonical page lists Nosé–Hoover + 0.25 fs timestep. N/A — barostat / pressure control for the rMD growth segment—canonical setup is a fixed slab + vacuum style description. N/A — target temperature grid duplication—see 900–1500 K on the canonical page.

Findings

Corpus honesty and navigation. No additional scientific results are claimed for the galley relative to the ASAP/issue PDF tracked on [[2017liu-venue-research]]. Use the canonical page for barrier estimates, run lengths, temperature grids, and figure citations; use this slug only when the question is which ingested bytes (galley watermark, placeholder pagination) apply.

Limitations

Proof/galley PDFs are non-authoritative for bibliometrics and may omit final copy edits. Automated pipelines should prefer the ASAP hash recorded on [[2017liu-venue-research]] for text mining.

Confidence rationale: med—navigation and corpus policy are explicit; detailed science is intentionally delegated.

Reader notes (navigation)