Investigation on the Marine Corrosion Behavior and Mechanism of Fe<sub>3</sub>O<sub>4</sub> Film Using ReaxFF-MD
In order to explore more deeply and comprehensively the intrinsic mechanisms of corrosion behavior of steel in the marine environment，the ReaxFF molecular dynamics (ReaxFF-MD) method was employed to study the marine corrosion behavior of Fe3O4 in steel passivation film under different NaC...
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Editorial Department of Materials Protection
2024-11-01
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| Series: | Cailiao Baohu |
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| Online Access: | http://www.mat-pro.com/fileup/1001-1560/PDF/20241103.pdf |
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| author | CHEN Xiangrui, CHEN Yang, WANG Bing, GU Bin |
| author_facet | CHEN Xiangrui, CHEN Yang, WANG Bing, GU Bin |
| author_sort | CHEN Xiangrui, CHEN Yang, WANG Bing, GU Bin |
| collection | DOAJ |
| description | In order to explore more deeply and comprehensively the intrinsic mechanisms of corrosion behavior of steel in the marine environment，the ReaxFF molecular dynamics (ReaxFF-MD) method was employed to study the marine corrosion behavior of Fe3O4 in steel passivation film under different NaCl contents，temperatures and strain conditions.By characterizing the surface corrosion morphology，testing the quality loss curve，number density curve，radial distribution function (RDF) curve and simulating the atomic structure evolution at the reaction interface，the process and differences of Fe3 O4 marine corrosion behavior under different conditions were analyzed，and the mechanisms of Fe3O4 marine corrosion and the influence of different factors were revealed at the atomic scale.Results showed that the marine corrosion of Fe3O4 went through three stages: the adsorption stage of water molecules on the surface of Fe3O4 substrate in marine environment，the rapid corrosion stage of substrate and the corrosion saturation stage.During the corrosion process，the increase in NaCl content in the marine environment promoted the adsorption of water molecules on the substrate surface，enhancing the interaction between substrate atoms and water molecules.Moreover，the increase in temperature would cause expansion deformation and enhance molecular motion，reducing the difficulty of bond breaking behavior of matrix atoms.External strain led to an increase in atomic bond lengths and a decrease in atomic coordination numbers within the Fe3O4 matrix，thereby exacerbating the corrosion process.Besides，when the external load was applied，the strain in the substrate increased with the progression of corrosion，and the defect concentration area was generated under high strain loading. |
| format | Article |
| id | doaj-art-3b84bccea6a148fc85fb230e94b692dd |
| institution | Kabale University |
| issn | 1001-1560 |
| language | zho |
| publishDate | 2024-11-01 |
| publisher | Editorial Department of Materials Protection |
| record_format | Article |
| series | Cailiao Baohu |
| spelling | doaj-art-3b84bccea6a148fc85fb230e94b692dd2024-12-23T03:50:08ZzhoEditorial Department of Materials ProtectionCailiao Baohu1001-15602024-11-015711182710.16577/j.issn.1001-1560.2024.0245Investigation on the Marine Corrosion Behavior and Mechanism of Fe<sub>3</sub>O<sub>4</sub> Film Using ReaxFF-MDCHEN Xiangrui, CHEN Yang, WANG Bing, GU Bin0(School of Manufacturing Science and Engineering，Southwest University of Science and Technology，Mianyang 621000，China)In order to explore more deeply and comprehensively the intrinsic mechanisms of corrosion behavior of steel in the marine environment，the ReaxFF molecular dynamics (ReaxFF-MD) method was employed to study the marine corrosion behavior of Fe3O4 in steel passivation film under different NaCl contents，temperatures and strain conditions.By characterizing the surface corrosion morphology，testing the quality loss curve，number density curve，radial distribution function (RDF) curve and simulating the atomic structure evolution at the reaction interface，the process and differences of Fe3 O4 marine corrosion behavior under different conditions were analyzed，and the mechanisms of Fe3O4 marine corrosion and the influence of different factors were revealed at the atomic scale.Results showed that the marine corrosion of Fe3O4 went through three stages: the adsorption stage of water molecules on the surface of Fe3O4 substrate in marine environment，the rapid corrosion stage of substrate and the corrosion saturation stage.During the corrosion process，the increase in NaCl content in the marine environment promoted the adsorption of water molecules on the substrate surface，enhancing the interaction between substrate atoms and water molecules.Moreover，the increase in temperature would cause expansion deformation and enhance molecular motion，reducing the difficulty of bond breaking behavior of matrix atoms.External strain led to an increase in atomic bond lengths and a decrease in atomic coordination numbers within the Fe3O4 matrix，thereby exacerbating the corrosion process.Besides，when the external load was applied，the strain in the substrate increased with the progression of corrosion，and the defect concentration area was generated under high strain loading.http://www.mat-pro.com/fileup/1001-1560/PDF/20241103.pdfsteel passivation film；fe<sub>3</sub>o<sub>4</sub>；marine corrosion；reaxff-md simulation；marine stress corrosion |
| spellingShingle | CHEN Xiangrui, CHEN Yang, WANG Bing, GU Bin Investigation on the Marine Corrosion Behavior and Mechanism of Fe<sub>3</sub>O<sub>4</sub> Film Using ReaxFF-MD Cailiao Baohu steel passivation film；fe<sub>3</sub>o<sub>4</sub>；marine corrosion；reaxff-md simulation；marine stress corrosion |
| title | Investigation on the Marine Corrosion Behavior and Mechanism of Fe<sub>3</sub>O<sub>4</sub> Film Using ReaxFF-MD |
| title_full | Investigation on the Marine Corrosion Behavior and Mechanism of Fe<sub>3</sub>O<sub>4</sub> Film Using ReaxFF-MD |
| title_fullStr | Investigation on the Marine Corrosion Behavior and Mechanism of Fe<sub>3</sub>O<sub>4</sub> Film Using ReaxFF-MD |
| title_full_unstemmed | Investigation on the Marine Corrosion Behavior and Mechanism of Fe<sub>3</sub>O<sub>4</sub> Film Using ReaxFF-MD |
| title_short | Investigation on the Marine Corrosion Behavior and Mechanism of Fe<sub>3</sub>O<sub>4</sub> Film Using ReaxFF-MD |
| title_sort | investigation on the marine corrosion behavior and mechanism of fe sub 3 sub o sub 4 sub film using reaxff md |
| topic | steel passivation film；fe<sub>3</sub>o<sub>4</sub>；marine corrosion；reaxff-md simulation；marine stress corrosion |
| url | http://www.mat-pro.com/fileup/1001-1560/PDF/20241103.pdf |
| work_keys_str_mv | AT chenxiangruichenyangwangbinggubin investigationonthemarinecorrosionbehaviorandmechanismoffesub3subosub4subfilmusingreaxffmd |