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- W2372016013 abstract "Using the first-principles self-consistent discrete variational method(DVM) based on density functional theory,we investigated the effect of alloying element Mn on the electronic structure of the kink on the (010) edge dislocations(ED) in bcc iron.We calculate the structural energy,the interatomic energy,the local density of states and the charge density.The results show that Mn in the kink can enhance the interatomic interaction between the impurity atom and the neighboring Fe atoms as well as between the host atoms due to the hybridization of Mn 3d-Fe 3d orbitals.The introduction of the Mn impedes the sideward motion of the kink,and leads to a strong pinning effect on the dislocation motion in bcc iron,which may explain the solid solute hardening of Mn." @default.
- W2372016013 created "2016-06-24" @default.
- W2372016013 creator A5011211959 @default.
- W2372016013 date "2007-01-01" @default.
- W2372016013 modified "2023-09-28" @default.
- W2372016013 title "First-principles Investigation of the Alloying Effect of Mn in the Kink on the Edge Dislocation in bcc Iron" @default.
- W2372016013 hasPublicationYear "2007" @default.
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