Site Occupancies in Ternary C15 Ordered Laves Phases

Abstract

ABSTRACTSite occupancies in three C15-structured AB2(X) Laves phases have been determined with Atom Location by CHanneling Enhanced MIcroanalysis (ALCHEMI). In NbCr2(V), the results are consistent with exclusive site occupancies of Nb for the A sublattice and Cr and V for the A sublattice. The B-site occupancy of V can be interpreted in terms of electronic structure. In NbCr2(Ti), the results are consistent with Ti partitioning mostly to the A sites with some anti-site defects likely. In HfV2(Nb), the results are consistent with Nb partitioning between the A and A sites. The results of the ALCHEMI analyses of these ternary C15 Laves phase materials are discussed with respect to previously determined phase diagrams and first-principles total energy and electronic structure calculations.