ISSN:
1662-9752
Source:
Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Notes:
The oxygen atom adsorption at Al-Al bridge, Ni-Ni bridge, Al top and Ni top site on theNiAl(110) surface by first-principles method within density functional theory has been studied in thispaper. It has been found that the preferred adsorption position of the oxygen was at the Al-Al bridgesite then the Ni-Ni bridge site. The charge transfer took place obviously between the O atom and thenearest Al atoms, but no charge transferred from the nearest Ni atoms to O atom. For the Al-Al(Ni-Ni) bridge adsorption site, the bond lengths of Al-O and Ni-O were about 1.741 Å (1.700Å) and2.369Å (2.012Å), respectively, which means that the Al atom is easier to be oxidized than the Niatom. It is revealed that the Al atom oxidized selectively and the chemical bond formed between the Oion and the nearest Al ions during the initial oxidation stage
Type of Medium:
Electronic Resource
URL:
http://www.tib-hannover.de/fulltexts/2011/0528/02/16/transtech_doi~10.4028%252Fwww.scientific.net%252FMSF.546-549.1455.pdf
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