The influence of surface Fe on the corrosion of Mg
| Autor: | Mengxuan Li, Clotilde S. Cucinotta, Andrew P. Horsfield |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2022 |
| Předmět: |
0306 Physical Chemistry (incl. Structural)
Science & Technology 1ST-PRINCIPLES STABILITY Chemistry Multidisciplinary Physics Iron INHIBITION 0204 Condensed Matter Physics General Chemistry Condensed Matter Physics Physical Chemistry Corrosion IMPURITY Chemistry Physics Condensed Matter MAGNESIUM Physical Sciences ELEMENTS General Materials Science 0912 Materials Engineering RESISTANCE Hydrogen |
| Popis: | Iron is a common impurity in magnesium alloys, and is acknowledged to accelerate Mg corrosion, contributing to Mg’s poor corrosion resistance. However, an atomistic understanding of this acceleration effect is still incomplete. Here we use Density Functional Theory simulations performed with the Quantum Espresso package to investigate several Fe/Mg models, calculating the associated work functions, atomic charges, and H and Fe absorption energies. Compared with a pure Mg slab, we find that Fe’s existence increases the work function and decreases the H adsorption energy. Furthermore, a general trend is observed that the Fe absorption energy decreases with increasing interaction between Fe atoms on the Mg substrate. Based on these results, a mechanism based on charge redistribution is put forward to explain how Fe accelerates the corrosion of Mg. Our findings provide insight into Mg’s corrosion process at the atomic level that might inform future measures to prevent corrosion. |
| Databáze: | OpenAIRE |
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