A total-energy study was made of this Laves phase by using first-principles electronic structure calculations that were based upon the full-potential linear muffin-tin orbital method. Cohesive energies and heats of formation were deduced for the C15 and C14 Laves phase structures. A method was developed for the calculation of the stacking fault energy, in C15 Laves phases, which required only the cohesive energy difference between C15 and C14 Laves phases, and the C15 lattice constant. In the case of C15-type material, the calculated stacking-fault energy was 90mJ/m2. The calculated result was in good agreement with experimental data which had been obtained by studying extended dislocation nodes.

Stacking Fault Energy of the NbCr2 Laves Phase. F.Chu, A.H.Ormeci, T.E.Mitchell, J.M.Wills, D.J.Thoma, R.C.Albers, S.P.Chen: Philosophical Magazine Letters, 1995, 72[3], 147-53