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Comparative molecular dynamics study of fcc-Al hydrogen embrittlement (author proof)

Evidence and attribution

Authority of statements

This proof PDF begins with Elsevier author-query boilerplate; highlights and article text follow. Scientific content matches 2015verners-corrosion-sc-comparative-molecular (DOI 10.1016/j.corsci.2015.05.008). The opening query sheet asks authors to confirm names, corresponding-author fax, ReaxFF keyword compliance with the journal list, sponsor formatting, duplicate references (noting [40, 45] merged and renumbered), and figure color policy (Figs. 4–6, 13 print B/W, web color).

Summary

This corpus file is an uncorrected proof of the Corrosion Science article on fcc-Al hydrogen embrittlement studied with ReaxFF molecular dynamics (same DOI as the version-of-record PDF tracked under 2015verners-corrosion-sc-comparative-molecular). The proof begins with Elsevier’s AUTHOR QUERY FORM (article CS 6295) before the Article in Press manuscript pages. The Highlights block states that bulk-distributed hydrogen favors brittle intergranular fracture motifs; vacancy-distributed hydrogen favors void-assisted, locally plastic fracture; H-containing systems show reduced failure strain and tensile toughness; finite temperature and strain-rate effects are tied to structural relaxation; and hydrogen diffusivity depends on microstructure evolution during plastic deformation. For the full scientific narrative—slab construction, H loading schemes, ReaxFF training context, and discussion of dislocations, voids, and interface response—the curated published-PDF page should be treated as primary.

Methods

This uncorrected proof PDF matches the LAMMPS/ReaxFF protocol on [[2015verners-corrosion-sc-comparative-molecular]]: a 3D periodic supercell of oxidized notched fcc Al, 162 H in vacancy-paired vs random-bulk arrangements, 573 K, 0.2 fs, NPT tensile cycling with fixed tensile axis and 0 Pa lateral stress via Nosé–Hoover thermostat (100 fs) and barostat (10,000 fs damping), 0.25%/0.5 ps strain steps and 2.5 ps relaxations. Force-field training: VASP PBE-augmented Al/H data merged into published Al/O/H ReaxFF subsets as on the canonical page. Static QM: same bulk reference calculations tabulated with ReaxFF in the VOR article.

Findings

The proof Highlights state that bulk-distributed H and vacancy-distributed H favor different fracture motifs, that H reduces failure strain and tensile toughness, and that finite temperature and strain rate couple to structural relaxation during plastic flow while H diffusivity depends on evolving microstructure. Full mechanistic narrative, figures, and quantitative stress–strain data should be read from [[2015verners-corrosion-sc-comparative-molecular]] and papers/Verners_AlH_CorrosionScience_2015.pdf, not from this proof alone.

Limitations

Proof/query PDFs are not preferred for bibliography or figure reproduction—use the published Corrosion Science issue when available. Keyword and reference renumbering called out in the query form may differ from earlier manuscript versions.

Relevance to group

Duplicate workflow artifact for the Al/H ReaxFF Corrosion Science study; retained so clones that only hold the proof file still resolve manifest provenance.

Citations and evidence anchors

Reader notes (navigation)

Canonical curated body: 2015verners-corrosion-sc-comparative-molecular.