naa a22 4500 510772331 CHVBK 20180411083218.0 cr unu---uuuuu 180411e20131101xx s 000 0 eng 10.1007/s11837-013-0741-x doi (NATIONALLICENCE)springer-10.1007/s11837-013-0741-x Oxidation of Cr2AlC (0001): Insights from Ab Initio Calculations [Elektronische Daten] [Neng Li, Ridwan Sakidja, Wai-Yim Ching] 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. TMS, 2013 Li Neng Department of Physics and Astronomy, University of Missouri-Kansas City, 64110, Kansas City, MO, USA aut Sakidja Ridwan Department of Physics and Astronomy, University of Missouri-Kansas City, 64110, Kansas City, MO, USA aut Ching Wai-Yim Center for Photovoltaics and Solar Energy, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, 518055, Shenzhen, P. R. China aut JOM Springer US; http://www.springer-ny.com 65/11(2013-11-01), 1487-1491 1047-4838 65:11<1487 2013 65 11837 https://doi.org/10.1007/s11837-013-0741-x text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11837-013-0741-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Li Neng Department of Physics and Astronomy, University of Missouri-Kansas City, 64110, Kansas City, MO, USA aut NATIONALLICENCE 700 1- Sakidja Ridwan Department of Physics and Astronomy, University of Missouri-Kansas City, 64110, Kansas City, MO, USA aut NATIONALLICENCE 700 1- Ching Wai-Yim Center for Photovoltaics and Solar Energy, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, 518055, Shenzhen, P. R. China aut NATIONALLICENCE 773 0- JOM Springer US; http://www.springer-ny.com 65/11(2013-11-01), 1487-1491 1047-4838 65:11<1487 2013 65 11837 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer