Reactive molecular dynamics simulations of the initial oxidation and passivation of Fe-Cr alloy steel
This investigation employed reactive molecular dynamics (ReaxFF-MD) simulations to study nano scale passivation behavior of Fe-Cr alloys in highly alkaline environments. The impact of external electric field strength, temperature, and chromium content on the formation and development of the passive...
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| Published in | Case Studies in Construction Materials Vol. 21; p. e03420 |
|---|---|
| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier Ltd
01.12.2024
Elsevier |
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| Online Access | Get full text |
| ISSN | 2214-5095 2214-5095 |
| DOI | 10.1016/j.cscm.2024.e03420 |
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| Abstract | This investigation employed reactive molecular dynamics (ReaxFF-MD) simulations to study nano scale passivation behavior of Fe-Cr alloys in highly alkaline environments. The impact of external electric field strength, temperature, and chromium content on the formation and development of the passive film was revealed, integrating kinetic and thermodynamic analyses to provide a comprehensive understanding. The findings indicate that the application of an electric field markedly accelerated the growth of the passive layer, with charge transfer and ion migration processes being directly modulated by the field. Additionally, variations in temperature induced staged changes in the passivation rate, thereby illuminating the thermodynamic effects on the rates of chemical reactions. Furthermore, increasing the chromium content resulted in a denser and more stable passive film. Chromium in the oxidation state of Cr3+ plays a pivotal role in enhancing the stability and density of the passive layer due to its more stable oxidative state. |
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| AbstractList | This investigation employed reactive molecular dynamics (ReaxFF-MD) simulations to study nano scale passivation behavior of Fe-Cr alloys in highly alkaline environments. The impact of external electric field strength, temperature, and chromium content on the formation and development of the passive film was revealed, integrating kinetic and thermodynamic analyses to provide a comprehensive understanding. The findings indicate that the application of an electric field markedly accelerated the growth of the passive layer, with charge transfer and ion migration processes being directly modulated by the field. Additionally, variations in temperature induced staged changes in the passivation rate, thereby illuminating the thermodynamic effects on the rates of chemical reactions. Furthermore, increasing the chromium content resulted in a denser and more stable passive film. Chromium in the oxidation state of Cr3+ plays a pivotal role in enhancing the stability and density of the passive layer due to its more stable oxidative state. |
| ArticleNumber | e03420 |
| Author | Liu, Guojian Zhang, Yunsheng Liu, Cheng Yang, Lin Li, Minhao |
| Author_xml | – sequence: 1 givenname: Guojian surname: Liu fullname: Liu, Guojian email: liuguojian@usts.edu.cn organization: School of Civil Engineering, Suzhou University of Science and Technology, Suzhou 215011, China – sequence: 2 givenname: Minhao surname: Li fullname: Li, Minhao organization: School of Civil Engineering, Suzhou University of Science and Technology, Suzhou 215011, China – sequence: 3 givenname: Lin surname: Yang fullname: Yang, Lin organization: School of Water Conservancy Engineering, Zhengzhou University, Zhengzhou 450001, China – sequence: 4 givenname: Cheng surname: Liu fullname: Liu, Cheng organization: School of Materials Science and Engineering, Southeast University, Nanjing, 211189, China – sequence: 5 givenname: Yunsheng surname: Zhang fullname: Zhang, Yunsheng organization: School of Materials Science and Engineering, Southeast University, Nanjing, 211189, China |
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| Keywords | Temperature External electric field Fe-Cr alloy ReaxFF-MD Passivation |
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| Title | Reactive molecular dynamics simulations of the initial oxidation and passivation of Fe-Cr alloy steel |
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