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Lithiation induced corrosive fracture in defective carbon nanotubes

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 records under normalized/papers/ when present)—not this page alone.

Summary

This corpus entry registers an AIP author proof PDF for the same Applied Physics Letters article as paper:2013huang-venue-paper (DOI 10.1063/1.4824418). The scientific content matches the published Letter: ReaxFF molecular dynamics is used to study chemo-mechanical fracture of defective zigzag (18,0) single-walled carbon nanotubes (SWCNTs) under uniaxial tension at 300 K. Lithium is loaded on the outer surface at several Li:C stoichiometries (0, 1:36, 1:12, 1:6), and two defect classes are compared: a single vacancy versus a hole-like defect formed by removing 10 carbon atoms. The abstract frames two qualitative fracture regimes—abrupt versus retarded failure—and links them to whether lithium participates directly at the moving crack tip or arrives by diffusion during “wait-and-go” crack advance.

The introduction motivates the study from lithium-ion battery electrode mechanics and cites in situ transmission electron microscopy observations that lithiation can embrittle multi-walled CNTs, producing sharp fracture edges and apparently reduced ductility relative to pristine tubes. The authors argue that defects can both shortcut lithium transport into the tube interior and generate stress and chemical-potential gradients that drive lithium toward defect cores, where accumulated lithium is described as weakening C–C bonding and thereby modulating crack nucleation and propagation in a corrosive-fracture picture.

Methods

1 — MD application (proof text + normalized/extracts/2013huang-venue-paper-2_p1-2.txt; align numbers with 2013huang-venue-paper). Engine / code: Reactive molecular dynamics with ReaxFF for Li–C; MD package name N/A on indexed proof pages. System: (18,0) SWCNT ~7.2 nm (~1200 carbon atoms); Li on the outer surface at Li:C = 0, 1:36, 1:12, 1:6; atoms randomly placed then equilibrated. Boundaries: PBC along the tube axial direction. Ensemble: NVT-like thermal control via Nosé–Hoover at 300 K during tensile loading (Letter content mirrored on proof). Timestep: N/A on proof excerpt—confirm fs settings in VOR PDF. Duration: equilibration then uniaxial pull at 0.01 Å/ps until failure (ps-scale segments per article). Thermostat: Nosé–Hoover, 300 K. Barostat: N/A — excerpt does not define NPT pressure coupling. Pressure: N/A for bulk hydrostatic control; mechanical stress from strain only. Electric field: N/A. Replica / enhanced sampling: N/A.

2 — Force-field training. N/A — published ReaxFF Li/C field as in the Letter.

3 — Static QM. N/A — not the focus on excerpted proof pages.

The proof PDF contains production queries; use papers/Huang_APL_2013_LiCNT.pdf on 2013huang-venue-paper for version-of-record layout.

Findings

Outcomes & mechanisms: Defect size and lithium concentration select abrupt vs retarded fracture. Abrupt cases include tip weakening by Li or failure with little lithium participation; retarded “wait-and-go” advance arrests until diffusing lithium weakens the tip (corrosive C–C weakening narrative on proof/abstract pages).

Comparisons: Same qualitative claims as the VOR Letter (DOI 10.1063/1.4824418); TEM-motivated battery context matches 2013huang-venue-paper.

Sensitivity / design levers: Li:C ratio and defect type (single vacancy vs 10-carbon hole) in Fig. 1 map referenced on opening pages.

Limitations & outlook: Proof-stage figures/text may differ from final AIP publication; strain rate and electrode realism per authors’ full discussion.

Corpus honesty: Galley/proof pdf_path; detailed stress–strain and movies live on VOR PDF—not re-derived here from queries-only pages.

Limitations

The registered file is an author proof, not the publisher’s final layout. Extraction_quality is partial for this slug because the corpus snippet emphasizes front matter and introduction. Reactive MD at finite strain rate and nanometer-scale tubes may not capture all experimental MWCNT conditions cited for motivation.

Relevance to group

Duplicate manifest provenance for a van Duin-coauthored ReaxFF study connecting Li transport, defect chemistry, and mechanical failure in nanocarbon electrodes.

Citations and evidence anchors

  • Proof header, abstract, and introduction start (DOI 10.1063/1.4824418; see normalized/extracts/2013huang-venue-paper-2_p1-2.txt).

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