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A first-principles study of the site preference of Cr in B2 NiAl

โœ Scribed by C. Jiang; D.J. Sordelet; B. Gleeson


Book ID
113895815
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
157 KB
Volume
54
Category
Article
ISSN
1359-6462

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๐Ÿ“œ SIMILAR VOLUMES


Site preference of transition-metal elem
โœ Chao Jiang ๐Ÿ“‚ Article ๐Ÿ“… 2007 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 614 KB

First-principles supercell calculations based on density functional theory were performed to study the T = 0 K site preference of 3d (Ti-Cu), 4d (Zr-Ag) and 5d (Hf-Au) transition-metal elements in B2 NiAl. By adopting a statistical-mechanical Wagner-Schottky model within the canonical ensemble, the