{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,23]],"date-time":"2026-04-23T11:09:45Z","timestamp":1776942585719,"version":"3.51.4"},"reference-count":38,"publisher":"MDPI AG","issue":"21","license":[{"start":{"date-parts":[[2025,11,4]],"date-time":"2025-11-04T00:00:00Z","timestamp":1762214400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The Ni\/Al2O3 interface bears the load transfer and energy dissipation, which determines the service performance of the composite materials. In this study, three distinct vacancy-defect-modified interface models (D1, D2, and D3, corresponding to vacancies in the first, second, and third layers of the Ni substrate surface, respectively) were constructed to systematically investigate the regulatory mechanism of vacancies on interfacial stability. The underlying mechanism of vacancy-enhanced interfacial stability was elucidated from both atomic-scale structural and electronic property perspectives. The results demonstrate that the D1, D2, and D3 structures increase the adhesion work of the interface by 2.0%, 6.7%, and 0.3%, respectively. This enhancement effect mainly stems from vacancy-induced atomic relaxation at the interface, which optimizes the equilibrium interfacial spacing and effectively releases residual strain energy. Further electronic structure analysis reveals a notable increase in charge density at the vacancy-modified interface (particularly in the D2 structure), indicating that vacancy defects promote charge transfer and redistribution by altering local electron distribution. More importantly, the bonding strength of the interface exhibits a positive correlation with electron orbital hybridization intensity, where stronger s-, p-, and d-orbit hybridization directly leads to a more stable interface. These findings provide atomic- and electronic-scale insights into the mechanistic role of vacancy defects in governing bonding at the Ni\/Al2O3 interface.<\/jats:p>","DOI":"10.3390\/molecules30214285","type":"journal-article","created":{"date-parts":[[2025,11,5]],"date-time":"2025-11-05T07:58:05Z","timestamp":1762329485000},"page":"4285","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Unveiling Vacancy-Driven Stability: Atomic and Electronic Insights into Ni\/Al2O3 Interfaces"],"prefix":"10.3390","volume":"30","author":[{"given":"Lili","family":"Duan","sequence":"first","affiliation":[{"name":"College of Urban Rail Transit, Jilin Railway Technical University, Jilin 132299, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Renwei","family":"Li","sequence":"additional","affiliation":[{"name":"College of Mechanical and Electrical Engineering, Jilin Institute of Chemical Technology, Jilin 132022, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Haifeng","family":"Yang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin 150001, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Dehao","family":"Kong","sequence":"additional","affiliation":[{"name":"College of New Energy and Materials, Northeast Petroleum University, Daqing 163711, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2025,11,4]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"551","DOI":"10.4028\/www.scientific.net\/KEM.373-374.551","article-title":"Application of Surface Engineering Techniques to Corrosion Control over Offshore Engineering Equipment","volume":"373","author":"Pan","year":"2008","journal-title":"Key Eng. 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