Ab initio study of ground-state properties of the Laves phase compounds TiCr2,ZrCr2, and HfCr2 -: art. no. 174101

By the application of an ab initio density functional approach the structural and phase stabilities, enthalpies of formation, electronic structures, and elastic properties for the isoelectronic Laves phase compounds TiCr2, ZrCr2, and HfCr2 in the cubic C15, and hexagonal C14 and C36 structures have been investigated. In addition, for the C14 and C15 structures of ZrCr2 phonon dispersions and densities of states, temperature dependent free energies, and point defect properties have been derived from ab initio calculations. The comparison of the density functional data to the few existing experimental results proves the validity of the ab initio approach. Results for ZrCr2 and ZrMn2 are compared in order to corroborate the structural degeneracy for ZrMn2 as predicted recently.