Oxidation of Cr2AlC (0001): Insights from Ab initio calculations
We performed an investigation of the initial stage of oxidation onto a relevant Cr2AlC (0001) surface by ab initio calculations. For the most energetically stable Al-terminated Cr2AlC (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 Cr2AlC (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.
Li, Neng, Ridwan Sakidja, and Wai-Yim Ching. "Oxidation of Cr 2 AlC (0001): Insights from ab initio calculations." Jom 65, no. 11 (2013): 1487-1491.