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Atomistic Simulations of Intersection Cross-Slip Nucleation in Ll2 Ni3Al (Preprint)

机译:Ll2 Ni3al(预印)中交叉滑移成核的原子模拟

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Using atomistic (molecular statics) simulations with embedded atom potentials, we evaluate the activation barrier for a dislocation to form the PPV lock intersecting a forest dislocation in Ll2 Ni3Al as a function of the superpartial core width. The activation energies were obtained by determining equilibrium configurations (energies) when variable pure tensile or compressive stresses are applied along the (111) direction on the partially cross-slipped state. We show that the PPV lock is stable at the intersection, unlike bulk and that the activation energy for cross-slip at the forest dislocation intersection is significantly lower than that for cross slip in bulk energy of two separate constrictions. These results suggest that cross-slip should be preferentially observed at selected screw dislocation intersections in Ll2 Ni3Al.

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