Abstract
Using hybrid density functional theory, we investigated the structural, electronic and elastic properties of the C14 NbCr2 Laves phase under different hydrostatic pressures. Our results for the structural properties are consistent with calculated and experimental results. The analysis of the density of states and the charge difference density are used to determine the underlying structural evolution that occurs under applied pressure. Hexagonal NbCr2 is mechanically stable according to the elastic stability criteria and exhibits low ductility according to the B/G ratio. Moreover, the elastic properties, including the elastic constants and elastic moduli are studied in detail.
Original language | English |
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Pages (from-to) | 46-49 |
Number of pages | 4 |
Journal | Solid State Communications |
Volume | 174 |
DOIs | |
Publication status | Published - 2013 Oct 21 |
Externally published | Yes |
Keywords
- A. Laves phase
- D. Elasticity
- D. Electronic properties
- E. First-principles calculation
ASJC Scopus subject areas
- Chemistry(all)
- Condensed Matter Physics
- Materials Chemistry