Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1620432 | Journal of Alloys and Compounds | 2010 | 5 Pages |
Abstract
The site preference behavior of Dy in B2 NiAl was investigated by a combination of the first-principles and statistical–mechanical Wagner–Schottky method. At T = 0 K, the site occupation of Dy in B2 NiAl is highly stoichiometric-dependent, whereas, Dy showing a consistent preference for the Al sublattices in three types of B2 NiAl at temperatures higher than 300 K. The density of states (DOS) and Mulliken bond population calculations show that the interactions between Al (s, p) electrons and Ni (d) electrons are much stronger in the Dy-doped NiAl than those in pure NiAl, which could be responsible for the improvement of mechanical properties of the Dy-doped NiAl.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Metals and Alloys
Authors
Hongli Wu, Hongbo Guo, Shengkai Gong,