Prediction of the kink-pair formation enthalpy on screw dislocations in alpha-iron by a line tension model parametrized on empirical potentials and first-principles calculations - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2013

Prediction of the kink-pair formation enthalpy on screw dislocations in alpha-iron by a line tension model parametrized on empirical potentials and first-principles calculations

Résumé

The thermally activated glide of screw dislocations in bcc crystals proceeds through the formation of kinks by pairs, a mechanism named after Peierls for his early work on dislocation theory. A method is proposed to compute the dislocation kink-pair formation enthalpy from density functional theory (DFT) calculations. This method consists of properly adjusting the parameters of a one-dimensional line tension model from atomistic calculations performed in small simulation cells. This model is applied to bcc iron to determine the kink-pair formation enthalpy at different applied stresses from DFT calculations.

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Matériaux
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Dates et versions

hal-00850236 , version 1 (05-08-2013)

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L. Proville, L. Ventelon, D. Rodney. Prediction of the kink-pair formation enthalpy on screw dislocations in alpha-iron by a line tension model parametrized on empirical potentials and first-principles calculations. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2013, 87 (14), ⟨10.1103/PhysRevB.87.144106⟩. ⟨hal-00850236⟩
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