The stacking-fault and twin-boundary energies of the C15 compound were calculated by using a first-principles local density functional approach. It was found that the intrinsic and extrinsic stacking fault energies were equal to 116 and 94mJ/m2, respectively, and that the twin-boundary energy was equal to 39mJ/m2. The lower extrinsic stacking-fault energy was consistent with the fact that the C36 structure had a lower energy than did the C14 structure. The calculated stacking-fault energies at 0K were higher than published experimental values. The equilibrium separations between Shockley partials were predicted on the basis of calculated elastic constants and stacking-fault energies.

First-Principles Calculation of Stacking Fault and Twin Boundary Energies of Cr2Nb. S.Hong, C.L.Fu, M.H.Yoo: Philosophical Magazine A, 2000, 80[4], 871-80