Abstract
The present study is dedicated to the effect of local chemical environment on structure and properties of oxygen adsorption on AlNbTiZr surface from first-principle investigation. The adsorption energy results illustrate that the most stable adsorption sites are those with high content Ti, mainly due to its highest t 2g states near Fermi level. The stronger O-Al than O-Ti interaction will cause outward diffusion of Al, which explains the high concentration Al in oxide layer of AlNbTiZr experimentally. More importantly, Ti atom weakens the O-Al interaction, and thereby may weaken the stability of Al-containing oxides. Consequently, it is necessary to control experimentally by different processing methods to decrease the occurrence of Ti-Ti arrangement on the surface to improve oxidation resistance of AlNbTiZr.
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