Supporting information: Controlling the nucleation and growth orientation of nanocrystalline carbon films (plasma-assisted deposition)
This corpus entry registers the Supporting Information PDF for a JACS study on nanocrystalline carbon film nucleation and growth under plasma-assisted deposition, using a hybrid molecular dynamics / time-stamped force-biased Monte Carlo (MD/tfMC) workflow with ReaxFF-based chemistry for carbon and controlled Ar co-deposition. The ingest filename reflects a legacy email-string artifact; the SI authorship is Di Zhang and co-workers at Shanghai Jiao Tong University as excerpted.
Summary¶
The SI excerpt documents simulation setup for hybrid MD/tfMC cycles in which C and Ar atoms are deposited from the top of the box each cycle. Experimental inputs link carbon deposition rate and Ar ion flux to simulation C:Ar flux ratios; simulations explore a wider Ar flux range than experiment before converging to about 1:10 C:Ar. The SI references tfMC parameterization, ReaxFF2013 benchmarks in LAMMPS, and XRD / crystallinity definitions. N/A — full quantitative film-property conclusions here; the main JACS article holds primary results (DOI not recorded in this stub’s front matter).
Methods¶
1 — MD application and hybrid tfMC. Potentials including ReaxFF2013 and alternatives are benchmarked in LAMMPS (SI S3). The deposition supercell (SI Fig. S1) is ~15 × 15 × 80 Å with PBC in-plane as specified for the growth box; the substrate is ~17 Å thick split into fixed (~3 Å), thermostatic (~6 Å), and free (~8 Å) layers; the film accumulates many thousands of atoms as C and Ar are added. C and Ar are incident from +z with xy randomization; separate Ar irradiation tests use a ~45.36 × 26.19 Å graphene patch (edge fixed, center free). C and Ar are deposited in MD/tfMC hybrid cycles. tfMC uses temperature T and maximum displacement δ; the SI gives δ screening on graphite (e.g. 573 K critical δ ≈ 0.21–0.23) and a Timonova-style δ–T scaling (SI S2). OVITO is used for visualization. N/A — NPT, electric field, or enhanced umbrella/metadynamics: not stated in the SI excerpt. N/A — full timestep and production ns totals for every stage: confirm the SI PDF; N/A — complete thermostat name if the excerpt does not name it. Experimental C flux ~1.046×10¹⁹ m⁻² s⁻¹ and Ar ~1.0–4.0×10¹⁹ m⁻² s⁻¹ anchor flux targets; C:Ar trends toward ~1:10 in the SI narrative.
2 — Force-field training. The SI uses Reaxff2013-class descriptions as implemented; N/A — a new parameterization in this SI text is not excerpted; parent article holds fitting narrative.
3 — Static QM. N/A in the indexed SI excerpt for a standalone DFT block.
4 — Review or non-simulation. N/A — method SI for a research article.
Findings¶
Outcomes and corpus scope. The excerpt emphasizes reproducing experimental flux ratios and documenting the MD/tfMC and Reaxff2013 LAMMPS setup. N/A in this SI note for a full stand-alone set of main-text film metrics—see the JACS article (when its slug exists).
Comparisons and sensitivity. Links C:Ar tuning to both experiment and a wider Ar sweep. N/A — new numerical property tables not fully replicated in this SI-only wiki summary.
Limitations. This wiki page is SI-only; the parent DOI is missing from front matter until ingest.
Corpus honesty. Verify figures (Fig. S1 etc.) in pdf_path; extraction_quality: partial marks incomplete automated coverage.
Limitations¶
Wiki page is SI-only; methods narrative, figures, and conclusions should be completed from the primary article PDF when ingested. DOI for the parent paper is not recorded in this stub’s front matter.
Relevance to group¶
Demonstrates corpus practice of registering SI packages that contain ReaxFF + Monte Carlo hybrid protocols for carbon thin-film growth.
Citations and evidence anchors¶
Link the parent paper: slug once the main article ingest exists; until then cite the SI file path above.