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Site preference of transition metal elements in Ni3Al

✍ Scribed by Chao Jiang; Brian Gleeson


Book ID
113896232
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
220 KB
Volume
55
Category
Article
ISSN
1359-6462

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Site preference of transition-metal elem
✍ Chao Jiang πŸ“‚ Article πŸ“… 2007 πŸ› Elsevier Science 🌐 English βš– 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