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Modélisation ab initio de la plasticité dans les métaux hexagonaux : zirconium et titane purs et effet de l’oxygène

Abstract : We performed atomistic simulations to determine screw dislocations properties in pure zirconium and titanium and to explain the hardening effect attributed to oxygen alloying in both hexagonal close-packed transition metals. We used two energetic models: ab initio calculations based on the density functional theory and calculations with an empirical potential.The complete energetic profile of the screw dislocation when gliding in the different slip planes is obtained in pure Zr. Our calculations reveal the existence of a metastable configuration of the screw dislocation partially spread in the first order pyramidal plane. This configuration is responsible for the cross slip of screw dislocations from prismatic planes, the easiest glide planes, to pyramidal or basal planes. This energy profile is affected by oxygen addition. Ab initio calculations reveal two main effects: oxygen enhances pyramidal cross slip by modifying the dislocation core structure, and pins the dislocation in its metastable sessile configuration.The same modeling approach is applied to titanium. In pure Ti, the same configurations of the screw dislocation in Zr are obtained, but with different energy levels. This leads to a different gliding mechanism. The same way as in Zr, oxygen enhances pyramidal glide in Ti by modifying the dislocation core structure. Besides, oxygen atom lowers the energy of the metastable configuration but not enough to pin the dislocation in this sessile configuration.
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Submitted on : Friday, February 5, 2016 - 10:24:03 AM
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  • HAL Id : tel-01269636, version 1



Nermine Chaari. Modélisation ab initio de la plasticité dans les métaux hexagonaux : zirconium et titane purs et effet de l’oxygène. Matériaux. Université Grenoble Alpes, 2015. Français. ⟨NNT : 2015GREAI087⟩. ⟨tel-01269636⟩



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