First-Principles Investigation of the Alloying Effect of Mn and Cr in the Kink on the Edge Dislocation in BCC Iron

Zheng Chen Qiu; Li Qun Chen

doi:10.4028/www.scientific.net/DDF.272.61

Paper Titles

Thermal Behaviour of Xenon in a Refractory Metal for Gas Fast Reactor Fuel Elements
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Solid-Phase Diffusion Interaction in Multilayer Thin-Film System Cr/Cu/Ni at Pulse Laser Heating
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Molecular Dynamics Simulation of Brittle Fracture in Bcc Iron
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Diffusion in the AlMo₃ Ordered Intermetallic
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First-Principles Investigation of the Alloying Effect of Mn and Cr in the Kink on the Edge Dislocation in BCC Iron
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Mathematical Modeling of Interface Movement during Diffusional Bonding of Surfaces
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Growth Kinetics of Boride Layers: A Modified Approach
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Structure and Optical Properties of Magnetron Sputtered SiO_x Layers with Silicon Nanoparticles
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Reaction of Iron with Amorphous Silicon and Crystal Silicon for the Fabrication of Iron Silicides
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HomeDefect and Diffusion ForumDefect and Diffusion Forum Vol. 272First-Principles Investigation of the Alloying...

First-Principles Investigation of the Alloying Effect of Mn and Cr in the Kink on the Edge Dislocation in BCC Iron

Abstract:

Using the first-principles self-consistent discrete variational method based on density functional theory, we investigated the energetics and the electronic structure of 3d impurity Mn and Cr in the kink on the [100](010) edge dislocation in bcc iron. The calculations of binding energies show that both Mn and Cr can stabilize the system containing kink. We also calculate the structural energy, the interatomic energy, the local density of states and the charge density difference. The results indicate that both Mn and Cr in the kink can enhance the interatomic interaction between the impurity atom and the neighboring Fe atoms due to the hybridization of impurity d-Fe d orbitals. The introduction of the Mn and Cr impurity leads to a strong pinning effect on the dislocation motion in bcc iron, which may explain the solid solute hardening of Mn and Cr.