The Oxidation Mechanism of FeCrAl Alloy Added with Rare Earth Y from First-Principle Study

Abstract:

First-principles calculations have been carried out to investigate the incipient oxidation mechanism of FeCrAl alloy. It is found that Al,Y,Cr atoms energetically prefer surface sites, and the driving force of Y segregation to surface is strongest. The surface segregation of Y, Al and Cr will suppress the outward diffusion of Fe, form the tight coherent films of Al₂O₃,Cr₂O₃ and RE oxides which can restrain oxygen inward diffusion, as a result, leading to the decrease of the growth of oxide films. The O adsorption process at Fe surface are found to be spontaneous, and our calculations predict Al, Cr, Y segregation at Fe surface is beneficial for decreasing the oxidation rate of FeCrAl alloy. The interaction between O and Fe, Cr, Al, Y atoms exists both ionic and covalent binding characteristics. Also Al, Y alloying increases ionic and covalent binding between Al, Y and O, which speed selective oxidation of Al and Y, and hence improves the oxidation performance of FeCrAl containing Y alloy.

• Periodical: Advanced Materials Research (Volume 853)
• Pages: 192-197
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.853.192
• Online since: December 2013
• Authors: Guo Ying Zhang*, Ran Chu, Hui Zhang, Chun Ming Liu
• Keywords: FeCrAl Alloys, First-Principles Calculations, Oxidation Mechanism, Rare Earth, Surface Segregation

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