Super-dislocation core structures in L12–type samples were determined on the basis of ab initio generalized stacking fault energy calculations. Super-dislocation dissociation mechanisms, separations of partials, and core widths were calculated within the modified Peierls-Nabarro model, with ab initio generalized stacking fault parameterization. The calculated super-dislocation core structure parameters were found to be in agreement with the available experimental data. The super-dislocation core with type-I (fourfold) dissociation was found to be stable, and energetically preferred.

Super-dislocation Core Structure in L12 Ni3Al, Ni3Ge and Fe3Ge – Peierls-Nabarro Analysis Starting from ab initio GSF Energetics Calculations. O.N.Mryasov, Y.N.Gornostyrev, M.Van Schilfgaarde, A.J.Freeman: Acta Materialia, 2002, 50[18], 4545-54