Site preference of transition-metal elem
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Chao Jiang
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Article
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2007
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Elsevier Science
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English
β 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