Quantum Peierls stress of straight and kinked dislocations and effect of non-glide stresses. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Modelling and Simulation in Materials Science and Engineering Année : 2014

Quantum Peierls stress of straight and kinked dislocations and effect of non-glide stresses.

Résumé

: It was recently shown (Proville et al 2012 Nature Mater. 11 845) that to predict reliable Peierls stresses from atomistic simulations, one has to correct the Peierls barrier by the zero-point energy difference between the initial and activated states of the dislocation. The corresponding quantum Peierls stresses are studied here in alpha-Fe modeled with two embedded atom method potentials. First, we show that the quantum correction arises from modes localized near the dislocation core, such that partial Hessian matrices built on small cylinders centered on the dislocation core can be used to compute the zero-point energy difference. Second, we compute quantum Peierls stresses for straight and kinked dislocations and show that the former is smaller than the latter with both alpha-Fe models. Finally, we compare quantum Peierls stresses obtained in simple shear and in traction along two orientations considered experimentally by Kuramoto et al (1979 Phil. Mag. 39 717), evidencing a strong effect of non-glide stresses on the quantum Peierls stress

Domaines

Matériaux

Dates et versions

hal-01053219 , version 1 (30-07-2014)

Identifiants

Citer

B. Barvinschi, L. Proville, D. Rodney. Quantum Peierls stress of straight and kinked dislocations and effect of non-glide stresses.. Modelling and Simulation in Materials Science and Engineering, 2014, 22 (2), pp.125006. ⟨10.1088/0965-0393/22/2/025006⟩. ⟨hal-01053219⟩
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