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Oxidation of CrAlC (0001): Insights from Ab initio calculations

JOM, ISSN: 1047-4838, Vol: 65, Issue: 11, Page: 1487-1491
2013
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We performed an investigation of the initial stage of oxidation onto a relevant CrAlC (0001) surface by ab initio calculations. For the most energetically stable Al-terminated CrAlC (0001) surface, a detailed model describing the oxygen-surface interaction is developed by exploring the adsorption energetics. Based on the evaluation of the energetics and the structural properties of the atomistic models generated, the results point to an initial stage of the CrAlC (0001) surface oxidation with some similarities with those observed in the Al (111) layer. Our findings on the bonding mechanism of single O adsorption atoms of the surface may lead to further alloying strategies to enhance oxidation resistance in a wide range of refractory-metal-based MAX phases. © 2013 TMS.

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