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Supporting Information: Atomistic insights into the degradation of inorganic halide perovskite CsPbI3 (ReaxFF MD)

Corpus note

This path registers the Supporting Information PDF for the J. Phys. Chem. Lett. study on CsPbI₃ degradation with ReaxFF MD. The main article is [[2021mike-pols-j-phys-chem-atomistic-insights]].

Summary

CsPbI₃ is an inorganic halide perovskite with attractive optoelectronic properties but environmental sensitivity; atomistic insight into decomposition pathways helps interpret stability experiments. The SI package papers/Pols_JPC_Letters_CsPbI3_perovskiites_SI.pdf accompanies the letter “Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI₃: A Reactive Force Field Molecular Dynamics Study.” It expands on DFT benchmarking, training-data tables for the ReaxFF fit, MD protocol details (integration, ensembles, analysis of diffusion and defect populations), and supplementary figures on phase behavior, lattice metrics, and degradation pathways referenced from the main text. This wiki entry exists so manifests can point at the SI blob while narrative science remains centralized on the primary JPCL page.

Methods

pdf_path registers the Supporting Information PDF for J. Phys. Chem. Lett. 12, 5519–5525 (parent DOI 10.1021/acs.jpclett.1c01192). The narrated article is 2021mike-pols-j-phys-chem-atomistic-insights. The SI contains the ReaxFF parameter file, extra DFT convergence and reaction set tabulations used in the MC fit (AMS 2020), and ReaxFF+LAMMPS molecular dynamics protocols in 3D PBC perovskite supercells (atom counts in the tables) with NVT/NPT molecular dynamics at stated temperatures in K (e.g. 100–700 K phase sweeps and 450–700 K defect diffusion in the parent text) and (where given) atm-scale pressure (bar) for NPT self-diffusion blocks; fs-scale timestep, Nosé–Hoover/Berendsen-class thermostat/barostat families, ps–ns equilibration/production lengths — read this SI + the parent letter; N/A to re-key them here without re-opening the Blob. Cite the letter; doi in YAML is empty for this SI-only slug by design.

Findings

SI role only: tabulated PBE+-D3 VASP training agreement, extra E\(_\mathrm{EOS}\), RDF/MSD/D(T) plots for iodine defect dynamics (450–700 K NPT in the parent note), and decomposition snapshots at 600 K (letter) as expanded in the supplement / Supporting Notes 1–3 (see pdf_path PDF). Narrated science (phase kinetics, decomposition pathways): read [[2021mike-pols-j-phys-chem-atomistic-insights]] not this file in isolation.

Corpus / KB honesty (SI-only slug): no new mechanistic number not also in VOR+SI + pdf_path source.

Limitations

If your pipeline needs simulation-ready inputs, extract force field parameters, cutoff settings, and charge equilibration rules from the SI tables rather than from this wiki note. Partial extraction in the corpus may omit long SI sections—open the PDF for completeness. doi is blank here because the SI file shares the parent DOI; cite the letter. Category A SI in NON_PRIMARY_ARTICLE_PAPER_SLUGS.md.

Confidence rationale: med—SI pointer page.

Reader notes (navigation)

When updating normalized records for this slug, keep pdf_sha256 aligned with the SI file on disk and ensure wiki_path points here while bibliography.doi still reflects the parent JPCL entry.