{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T21:05:51Z","timestamp":1792789551826,"version":"4.5.0"},"reference-count":70,"publisher":"MDPI AG","issue":"19","license":[{"start":{"date-parts":[[2026,9,27]],"date-time":"2026-09-27T00:00:00Z","timestamp":1790467200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Central South University","award":["ZZYJKT2025-02"],"award-info":[{"award-number":["ZZYJKT2025-02"]}],"id":[{"id":"https:\/\/ror.org\/00f1zfq44","id-type":"ROR","asserted-by":"crossref"}]},{"award":["ZZYJKT2025-02"],"award-info":[{"award-number":["ZZYJKT2025-02"]}],"id":[{"id":"https:\/\/ror.org\/00f1zfq44","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>The brittle nature of CuAl2 intermetallic layers severely limits the service reliability of Cu\/Al clad materials in power electronics. Here, molecular dynamics simulations are performed to clarify the thickness-dependent deformation behavior of CuAl2 interlayers (0\u201340 \u00c5) and to propose a ductile Fe interlayer modification scheme to overcome its intrinsic brittleness. Using identical model dimensions, EAM potentials, and loading conditions, the optimized 20 \u00c5 CuAl2 is set as the unified reference, and gradient Fe interlayers (10\u201350 \u00c5) are quantitatively compared. The results reveal that CuAl2 exerts a non-monotonic regulation: the 20 \u00c5 interlayer achieves optimal strength\u2013ductility synergy, while thicker layers (&gt;20 \u00c5) induce brittle cleavage. Substituting the 20 \u00c5 CuAl2 with an Fe interlayer of equal thickness improves peak tensile strength by 33.5% and suppresses the brittle-damage tendency under the present fully periodic simulation conditions. The 40 \u00c5 Fe interlayer exhibits the best comprehensive performance, delivering a 67.2% strength enhancement while maintaining comparable uniform plasticity. Crucially, unlike CuAl2 (effective only within 10\u201320 \u00c5), Fe interlayers sustain favorable synergy across a broad 10\u201350 \u00c5 window. This superior performance originates from triple synergies: physical isolation buffering lattice mismatch, thickness-modulated slip transfer, and a fundamental shift in failure mode from cleavage to matrix-dominated plastic instability. Because periodicity constrains through-thickness crack propagation, this result represents a comparative trend under the specified simulation conditions rather than proof of crack immunity under free-surface conditions. This work provides atomic-scale guidance for interface design in high-performance Cu\/Al laminates.<\/jats:p>","DOI":"10.3390\/ma19194126","type":"journal-article","created":{"date-parts":[[2026,9,28]],"date-time":"2026-09-28T12:46:29Z","timestamp":1790599589000},"page":"4126","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Molecular Dynamics Simulation: Comparative Investigation of Nanoscale CuAl2 and Fe Interlayers for Interfacial Strengthening\u2013Toughening of Cu\/Al Laminated Composites"],"prefix":"10.3390","volume":"19","author":[{"given":"Kun","family":"Qiao","sequence":"first","affiliation":[{"name":"State Key Laboratory of Precision Manufacturing for Extreme Service Performance, Light Alloy Research Institute, Central South University, Changsha 410083, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"methodology","vocabulary":"credit"},{"role":"software","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"},{"role":"data-curation","vocabulary":"credit"},{"role":"writing-original-draft","vocabulary":"credit"},{"role":"visualization","vocabulary":"credit"}]},{"given":"Haitao","family":"Gao","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Precision Manufacturing for Extreme Service Performance, Light Alloy Research Institute, Central South University, Changsha 410083, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"supervision","vocabulary":"credit"},{"role":"project-administration","vocabulary":"credit"},{"role":"funding-acquisition","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7959-0717","authenticated-orcid":false,"given":"Hailiang","family":"Yu","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Precision Manufacturing for Extreme Service Performance, Light Alloy Research Institute, Central South University, Changsha 410083, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"}]}],"member":"1968","published-online":{"date-parts":[[2026,9,27]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"120589","DOI":"10.1016\/j.actamat.2024.120589","article-title":"Dowel-like morphology of Cu2Al3 enhances shear strength of interfacial layers in Cu-Al composites","volume":"284","author":"Tian","year":"2025","journal-title":"Acta Mater."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"284","DOI":"10.1016\/j.jmrt.2022.12.188","article-title":"Effect of annealing process on interface microstructure and mechanical property of the Cu\/Al corrugated clad sheet","volume":"23","author":"Han","year":"2023","journal-title":"J. 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