Comparison of NbCr2 and HfV2 C15 Laves Phases

The elastic properties, phase stability, and alloying behavior of NbCr2 and HfV2 C15 Laves phases have been investigated with a combined experimental and theoretical approach. Experimental results indicate that HfV2 has anomalous elastic properties as well as a structural instability, but NbCr2 does not. In addition, ternary phase fields of NbCr2 with V and HfV2 with Nb were examined experimentally, and they have substantially different alloying behavior. In order to understand these experimental phenomena, the total energy and electronic structure of C15 NbCr2 and HfV2 were calculated using the linear muffin-tin orbital method with the atomic sphere approximation. Calculation results suggest that the phase instability of HfV2 is induced by phonon softening, and the anomalous elastic properties of HfV2 appear to be attributed to a doubly degenerate electronic energy level with a linear dispersion relation very close to the Fermi level. Finally, density of states plots indicate that for HfV2, some bonding d-states are unoccupied while for NbCr2, all bonding and some anti-bonding d-states are occupied. The bonding difference may be responsible for the alloying behavior in the two Laves phase alloys. As a result, alloy design schemes are suggested for enhanced deformability in Laves phases.