Journal
CORROSION SCIENCE
Volume 73, Issue -, Pages 18-31Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.corsci.2013.03.020
Keywords
Alloy; Modelling studies; Oxidation; Interfaces; Stress corrosion
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First-principles and tight-binding quantum chemical molecular dynamics were used in this study. The chemisorption energies of O and OH on the Ni-Cr (1 1 0) surface are lower than those of other surfaces. The oxygen 2p orbitals hybridise with Ni 3d, 4s and small amounts of p orbitals for the (1 0 0) surface while Ni p orbitals have no contribution for the (1 1 0) surface, which might reduce the adsorption energy. Additionally, oxygen acquires the maximum depth into the Ni-Cr (1 1 0) surface. Applied strain increases the oxygen diffusivity. This study reveals that the Ni-Cr (1 1 0) surface is easier for oxygen diffusion accordingly oxidation accelerates. (C) 2013 Elsevier Ltd. All rights reserved.
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