Imperial College London
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ProfessorAndrewHorsfield

Faculty of Engineering, Department of Materials

Professor of Theory and Simulation of Materials
 
 
 
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Contact

 

+44 (0)20 7594 6753a.horsfield

 
 
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Location

 

Bessemer B331Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Li:2022:10.1016/j.jpcs.2022.110936,
author = {Li, M and Cucinotta, CS and Horsfield, AP},
doi = {10.1016/j.jpcs.2022.110936},
journal = {Journal of Physics and Chemistry of Solids},
title = {The influence of surface Fe on the corrosion of Mg},
url = {http://dx.doi.org/10.1016/j.jpcs.2022.110936},
volume = {170},
year = {2022}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Li,M
AU  - Cucinotta,CS
AU  - Horsfield,AP
DO  - 10.1016/j.jpcs.2022.110936
PY  - 2022///
SN  - 0022-3697
TI  - The influence of surface Fe on the corrosion of Mg
T2  - Journal of Physics and Chemistry of Solids
UR  - http://dx.doi.org/10.1016/j.jpcs.2022.110936
UR  - https://www.sciencedirect.com/science/article/pii/S0022369722003602?via%3Dihub
UR  - http://hdl.handle.net/10044/1/98838
VL  - 170
ER  -
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