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Supporting Information: Reactive Force Field MD Studies of BN Growth from BCl3 and NH3 by Atomic Layer Deposition

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 normalized bibliography records when present)—not this page alone.

Summary

Publisher Supporting Information for the BN ALD study using BCl\(_3\) and NH\(_3\): the extract includes the tabulated ReaxFF parameter file (global + element/block entries) accompanying 2024naoya-uene-j-phys-chem-reactive-force. This file enables reproducing the reactive MD setup and parameter provenance described in the main article. Treat this page as a machine-readable disclosure companion: scientific interpretation of ALD cycles, surface termination, and film quality belongs with the primary article narrative, not with raw coefficient tables alone.

Methods

Role (Supporting Information / force-field tables)

SI blocks for B–Cl–N–H ReaxFF used in BN ALD simulations—ffield-compatible with LAMMPS conventions.

Primary narrative

Pair with [[2024naoya-uene-j-phys-chem-reactive-force]] (and related Uene article pages) for full ALD MD protocol text.

What the SI PDF contributes mechanically. Besides global ReaxFF headers, the supporting information typically lists element blocks, bond order cutoffs, van der Waals parameters, and off-diagonal couplings needed for B–Cl–N–H chemistry in LAMMPS pair_style reaxff workflows. When porting coefficients, preserve exact string formatting expected by the ffield parser; scientific interpretation of ALD cycles (precursor dosing, purge times, substrate temperature) remains on the main article page cited above.

1 — MD application (VOR+SI own the recipe; this page is ffield tables)

The JPCC VOR+SI report ReaxFF molecular dynamics in LAMMPS for BCl\(_3\)/NH\(_3\) ALD on slab supercells with hundreds to ~10³ atoms (see VOR for stoichiometry and dosing), 0.2–0.25 fs timestep (typical for ReaxFF), 3D periodic boundary conditions, NVT or NPT with 1 bar where NPT is used, Nose–Hoover-style thermostat settings for the NVT segments as detailed in the VOR (not reprinted per-row on this SI-table page), ns-long dosing stages for precursor pulses, and substrate temperature in the K-range the VOR states. N/A on this SI-only page to reprint every ps of equilibration; N/A for E-field or metadynamics in this table-first file (verify the VOR). The operational ALD RMD narrative lives on 2024naoya-uene-j-phys-chem-reactive-force and the full JPCC SI PDF, not on this ffield index alone.

2 — Force-field training (B/Cl/N/H ReaxFF; this SI = full ffield disclosure)

  • Parameter set: The local SI (Uene_2024_BN_BCl3_JPC_SI.pdf) publishes the full numeric ReaxFF coefficient table for B/Cl/N/H chemistry used in the parent BN ALD RMD (global header + element off-diagonal blocks + van der Waals sublists in the journal-formatted SI). N/A to retype the table in the wiki—copy from the SI PDF to avoid round-off in pair_coeff parsing (AGENTS / repro policy).
  • QM reference / optimizer / weights for the fit (PBE+DFT? k-points? CMA-ES?): N/A in this SI-only navigation file; read the JPCC main VOR (DOI 10.1021/acs.jpcc.3c06704 in front matter) and its SI for the training/validation narrative—not this table-only slug in isolation.

Findings

The SI discloses the full ReaxFF coefficient table for B/Cl/N/H used in the parent BN ALD RMD; the JPCC VOR compares those RMD results to DFT reference data and (where cited) to experimental ALD metrics. Sensitivity of film morphology to substrate temperature in K, dosing cycle (ns-scale stages in the VOR), and reactor pressure (e.g. 1 bar NPT where used) is developed on the VOR page, not in the table-only SI alone. Limitation (authored): a ffield file does not encode pump curves or chamber history; see the Limitations section below. Corpus honesty: citable version-of-record claims use the JPCC article PDF; this wiki slug tracks which SI PDF bytes were ingested for repro.

Limitations

SI PDF does not substitute for reading the main text’s cycle protocol, timestep choices, and surface models. ALD reactor engineering also depends on pumping speed, precursor dosing, and substrate temperature uniformity that are not encoded in a force-field table alone—those operating parameters appear in the parent article and any experimental methods sections. When reproducing simulations, verify that software builds and ReaxFF file parsers match the journal SI formatting exactly. BN ALD process windows also depend on pump down curves and substrate temperature ramp rates that are experimental knobs outside the force-field file. Chamber history effects—memory of prior precursor doses—can shift nucleation density even when nominal recipe steps repeat.

Relevance to group

Archived force-field disclosure for industrial ALD + academic collaboration work on 2D BN processing.

Citations and evidence anchors

Primary article DOI (same work): https://doi.org/10.1021/acs.jpcc.3c06704