Structural, electronic and elastic properties of the C14 NbCr2 Laves phase under hydrostatic pressure

• Studies of pressure effects on hexagonal systems remain scarce.
• The underlying structural evolution that occurs under applied pressure is determined.
• The elastic properties under different hydrostatic pressures are studied in detail.

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.