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Annu. Rev. Mater. Res. 2005. 35:167207 doi: 10.1146/annurev.matsci.35.101503.091652

Summary: Annu. Rev. Mater. Res. 2005. 35:167207
doi: 10.1146/annurev.matsci.35.101503.091652
Copyright c 2005 by Annual Reviews. All rights reserved
THE OXIDATION OF NiAl: What Can We Learn
from Ab Initio Calculations?
M.W. Finnis,1
A.Y. Lozovoi,1
and A. Alavi2
School of Mathematics and Physics, Queen's University Belfast, Belfast BT7 1NN,
Northern Ireland, United Kingdom; email: m.finnis@qub.ac.uk, s.lozovoi@qub.ac.uk
Chemistry Department, University of Cambridge, Lensfield Road,
Cambridge CB2 1EW, United Kingdom; email: asa10@cam.ac.uk
Key Words ordered compounds, selective oxidation, point defects, environmental
Abstract We review here the theory of the early stages of oxidation of the (110)
surface of Ni1-x Alx , based on ab initio calculations using a plane-wave pseudopoten-
tial method. The clean surface and several oxidized surfaces have been investigated,
with oxygen coverages up to 2 ML of oxygen (1 ML = 3 O atoms per 2 surface Al


Source: Alavi, Ali - Department of Chemistry, University of Cambridge


Collections: Chemistry