Molecular dynamics simulations of interaction and very first step oxidation in the surface of ferritic Fe-Cr alloy

Zhang, Yuan-Shuo; Ma, Zhang-Bo; Li, Kun; Li, Yongtang; Yang, Wen

doi:10.1016/j.commatsci.2021.110500

Cited by 7 publications

(3 citation statements)

References 43 publications

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“…The O 2 molecules are randomly inserted into the upper O 2 molecular layer. It is noted that our previous work 34 mainly focuses on the interactions of incident O ions with the substrate Fe–Cr surface and this work is a further study based upon the previous work.…”

Section: Computational Methods and Modelmentioning

confidence: 99%

“…To accelerate the oxidation process of the system, we usually choose a relatively high oxygen pressure in MD simulations of ReaxFF force fields. 32,33 Based on our previous work, 34 we set the cutoff radius r c as 5 Å, and the O 2 molecule layer is at least 5 Å from the metal surface. The O 2 molecules are randomly inserted into the upper O 2 molecular layer.…”

Section: Computational Methods and Modelmentioning

confidence: 99%

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Molecular dynamics simulations of the initial oxidation process on ferritic Fe–Cr alloy surfaces

Zhang

Chu

et al. 2022

RSC Adv.

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Section: Computational Methods and Modelmentioning

confidence: 99%

Section: Computational Methods and Modelmentioning

confidence: 99%

Molecular dynamics simulations of the initial oxidation process on ferritic Fe–Cr alloy surfaces

Zhang

Chu

et al. 2022

RSC Adv.

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“…The oxidation products ware consistent with the thermodynamic predictions. The spinel crystal (FeCr 2 O 4 ) was formed according to the reaction of Cr 2 O 3 with iron and oxygen [29], the reaction of which could be formulated as:…”

Section: Oxidation Mechanism In the H 2 -Co 2 Mixturementioning

confidence: 99%

Corrosion of Fe-Cr-Si Alloys in Oxidizing and Sulphidizing-Oxidizing Atmospheres

Chen

et al. 2022

Coatings

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To clarify the mechanism of the third-element effect in sulphur-containing and sulphur-free oxidation environments, the corrosion behaviours of four kinds of Fe-xCr-ySi (x = 5, 10 at.% and y = 5, 10 at.%) alloys were studied at 600 °C in a H2-CO2 and a H2-CO2-H2S gaseous mixture with the same oxygen partial pressure. The results showed that, in the pure oxidizing atmosphere, thin and slowly growing protective oxide layers were formed on the alloys surfaces. Conversely, all alloys formed a corrosion product layer with an outer layer of FeS and an inner layer of a mix of oxides and sulphides in the oxidizing-sulphidizing atmosphere, which meant that adding Cr into the alloy as the third element had less of an effect on improving the alloy in the harsh sulphidizing-oxidizing environment. The oxidation and sulphidation mechanism as well as the effects of chromium and silicon on the corrosion resistance of the alloys was discussed.

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Oxidation behavior of Fe-Ni Invar alloy under high pressure: A ReaxFF molecular dynamics study

Fu,

Zhang,

Liu

et al. 2025

Computational Materials Science

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Molecular dynamics simulations of interaction and very first step oxidation in the surface of ferritic Fe-Cr alloy

Cited by 7 publications

References 43 publications

Molecular dynamics simulations of the initial oxidation process on ferritic Fe–Cr alloy surfaces

Molecular dynamics simulations of the initial oxidation process on ferritic Fe–Cr alloy surfaces

Corrosion of Fe-Cr-Si Alloys in Oxidizing and Sulphidizing-Oxidizing Atmospheres

Oxidation behavior of Fe-Ni Invar alloy under high pressure: A ReaxFF molecular dynamics study

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