First-Principles Investigation of the Alloying Effect of Mn and Cr in the Kink on the Edge Dislocation in BCC Iron |
| Journal |
Defect and Diffusion Forum (Volume 272) |
| Volume |
Defects and Diffusion in Semiconductors X |
| Edited by |
D. J. Fisher |
| Pages |
61-70 |
| DOI |
10.4028/www.scientific.net/DDF.272.61 |
| Online since |
March, 2008 |
| Authors |
Zheng Chen Qiu,
Li Qun Chen
|
| Keywords |
Dislocation, Electronic Structure, Impurity, Iron, Kink |
| 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. |
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