@inproceedings{7c42ec1e56c44a468939d0b31d03a44c,
title = "First-principles study on initial oxidation of NiAl(110)",
abstract = "The oxygen atom adsorption at Al-Al bridge, Ni-Ni bridge, Al top and Ni top site on the NiAl(110) surface by first-principles method within density functional theory has been studied in this paper. It has been found that the preferred adsorption position of the oxygen was at the Al-Al bridge site then the Ni-Ni bridge site. The charge transfer took place obviously between the O atom and the nearest 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 A (1.700{\AA}) and 2.369{\AA} (2.012A), respectively, which means that the Al atom is easier to be oxidized than the Ni atom. It is revealed that the Al atom oxidized selectively and the chemical bond formed between the O ion and the nearest Al ions during the initial oxidation stage.",
keywords = "First-principles, NiAl(110) surface, Oxygen adsorption",
author = "Hu, \{Jun Min\} and Shang, \{Jia Xiang\} and Yue Zhang and Zhou, \{Chun Gen\} and Xu, \{Hui Bin\}",
year = "2007",
doi = "10.4028/0-87849-432-4.1455",
language = "英语",
isbn = "0878494324",
series = "Materials Science Forum",
publisher = "Trans Tech Publications Ltd",
number = "PART 3",
pages = "1455--1460",
booktitle = "Progress in Light Metals, Aerospace Materials and Superconductors",
address = "瑞士",
edition = "PART 3",
note = "2006 Beijing International Materials Week, 2006 BIMW -International Conference on Aerospace Materials, ICAM 2006 ; Conference date: 25-06-2006 Through 30-06-2006",
}