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First-principles study on the site preference of Dy in B2 NiAl

โœ Scribed by Hongli Wu; Hongbo Guo; Shengkai Gong


Book ID
116605960
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
410 KB
Volume
492
Category
Article
ISSN
0925-8388

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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