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• W2330601023 abstract "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." @default.
• W2330601023 created "2016-06-24" @default.
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• W2330601023 date "2013-04-23" @default.
• W2330601023 modified "2023-09-25" @default.
• W2330601023 title "Prediction of the kink-pair formation enthalpy on screw dislocations in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mi>α</mml:mi></mml:math>-iron by a line tension model parametrized on empirical potentials and first-principles calculations" @default.
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• W2330601023 doi "https://doi.org/10.1103/physrevb.87.144106" @default.
• W2330601023 hasPublicationYear "2013" @default.
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