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Molecular dynamics study of melting, diffusion, and sintering of cementite chromia core-shell particles

Summary

This slug tracks an Elsevier uncorrected proof (papers/Gao_CompSciMat_2021_Cementite_Chromia_galley.pdf) for the same Comput. Mater. Sci. article (DOI 10.1016/j.commatsci.2021.110721) on ReaxFF MD of cementite (Fe\(_3\)C) with a Cr\(_2\)O\(_3\) shell, motivated by AM stainless powder. The peer-reviewed text, full simulation tables, and stable locators are on 2021gao-computationa-molecular-dynamics; this file exists because the manifest registers proof bytes that may differ in layout from the journal PDF.

Methods

1 — MD application (atomistic dynamics)

Protocol class: ReaxFF MD in LAMMPS, NVT ensemble, 0.25 fs time step, Berendsen thermostat (damping 100 fs in the article), 200 Å cubic cells with 3D periodic boundary conditions on the simulation box, 900 K and 2000 K staging plus 1000–2600 K melting sweeps, 0.5 ns sintering windows as in Section 2 of the VOR—not re-derived here because the galley PDF is a non-primary duplicate. For reproducible timestamps, equilibration lengths, and atom counts, use 2021gao-computationa-molecular-dynamics (full PDF) rather than this proof file alone.

Barostat / pressure: N/A — no barostat; N/A — pressure not set (constant-volume NVT). E-field / enhanced sampling: N/A. Electrostatics: ReaxFF QEq with charges updated each step in the VOR text.

2 — Force-field training

N/A — published Shin et al. C/H/O/Fe/Cr set with DFT/validation in Section 2.1; see the VOR page.

3 — Static QM

Validation DFT/BAND as cited on the VOR page; not re-summarized from the proof.

4 — Review

N/A.

Findings

Corpus / KB honesty: The scientific conclusions (Lindemann melting comparison, O ingress, MSD, four-stage sintering, 900 K incomplete Stage 4) match the abstract and the curated version-of-report page 2021gao-computationa-molecular-dynamics. This wiki note does not re-quote figure numbers or page ranges from the galley because pagination may differ from the typeset article.

Comparisons / sensitivity / mechanisms: as authored on the VOR entry—melting locus (core vs surface), temperature regime (900 vs 2000 K, and 1000–2600 K ramp). Limitations of this slug: extraction_quality: partial reflects the proof PDF path, not a separate result set.

Limitations

Uncorrected proofs may carry watermarks and non-final editing. Prefer 2021gao-computationa-molecular-dynamics for citation-ready reading and protocol detail.

Relevance to group

Adri C. T. van Duin senior authorship; manifest linkage to a proof PDF for the Comp. Mater. Sci. article.

Citations and evidence anchors

Reader notes (navigation)