{"title":"ReaxFF MD simulation on the deterioration of Fe2O3 passivation film in the hydrochloric acid coupled with mechanical processing","authors":"Yang Chen, Bin Gu, Bing Wang","doi":"10.1016/j.susc.2025.122738","DOIUrl":null,"url":null,"abstract":"<div><div>Mechanical processing implemented by nano-indentation/nano-scratch is applied to Fe<sub>2</sub>O<sub>3</sub> passivation film, giving rise to microstructure change, surface defects and residual stress. Then passivation film corrosion in hydrochloric acid solution is investigated by ReaxFF molecular dynamics. Results show that the corrosion are promoted by mechanical treatments for the reduction of the atomic bond strength, the increasing number of uncoordinated atoms and the residual stress after mechanical processing. Moreover, residual stress release and deformation recovery are evidenced by the loss of high stress and strain atoms during the corrosion and can make contribution to the slowdown of corrosion rate.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"757 ","pages":"Article 122738"},"PeriodicalIF":1.8000,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surface Science","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0039602825000457","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Mechanical processing implemented by nano-indentation/nano-scratch is applied to Fe2O3 passivation film, giving rise to microstructure change, surface defects and residual stress. Then passivation film corrosion in hydrochloric acid solution is investigated by ReaxFF molecular dynamics. Results show that the corrosion are promoted by mechanical treatments for the reduction of the atomic bond strength, the increasing number of uncoordinated atoms and the residual stress after mechanical processing. Moreover, residual stress release and deformation recovery are evidenced by the loss of high stress and strain atoms during the corrosion and can make contribution to the slowdown of corrosion rate.
期刊介绍：
Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to:
• model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions
• nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena
• reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization
• phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization
• surface reactivity for environmental protection and pollution remediation
• interactions at surfaces of soft matter, including polymers and biomaterials.
Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.
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