Abstract
The optimized structures, electronic properties and bonding characteristics of the hexagonal C14 Laves phase XCr2 (X = Ti, Zr, Nb, Hf and Ta) have been investigated using first-principles calculations. Our results reveal that the equilibrium formation enthalpies are not depends entirely on the atomic numbers. The total and the partial density of states and valence charge densities of Laves phases are also calculated and applied to reveal the nature of the bonding character in consideration of the different atomic numbers.
Original language | English |
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Pages (from-to) | 2563-2575 |
Number of pages | 13 |
Journal | Philosophical Magazine |
Volume | 93 |
Issue number | 19 |
DOIs | |
Publication status | Published - 2013 Jul 1 |
Externally published | Yes |
Keywords
- Laves phase
- electronic density of states
- electronic structure
- first-principles calculations
ASJC Scopus subject areas
- Condensed Matter Physics