First-principles investigation of the impurity-kink interaction in bcc iron

Yu, Tao; Chen, Liqun; Wang, Chong-Yu; Zheng-Chen, Qiu; Du, Jun‐Ping

doi:10.1007/s11434-008-0256-y

Cited by 3 publications

(2 citation statements)

References 36 publications

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“…Their results showed that the additions (Re, Os, Ir, Pt) result in a decrease in the generalized stacking fault energy, and to the enhancement of double kink nucleation and dislocation mobility (SSS). We studied the electronic effects of B, C, N and S impurities on the kink in the simplest [100](010) ED of bcc iron [10,11,12]. It is found that B, C and N in the kink can enhance the interaction between the impurity atom and the neighboring Fe atoms due to the hybridization of the impurity 2p-Fe 3d4s4p orbitals.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Study of Kink with P in BCC Iron

Chen

Qiu

2010

DDF

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The optimal geometries and mechanical properties of a kink with P are studied by applying density functional theory to the ½[111](1¯10) edge dislocation in bcc iron. The calculated impurity segregation energy shows that the P atom can be potentially trapped by the kink, and the doping P preferably segregates to the core region of the ½[111](1¯10) edge dislocation rather than to the <100>(010) edge dislocation. The analysis of the electronic structure indicates that the sideward motion of the kink is impeded owing to strong a interaction between P and neighboring Fe atoms. That is, the P induces a pinning effect on the ½[111](1¯10) edge dislocation. The hybridizations between P and Fe come from P 3p and Fe 3d4s4p. The p and d states have an obvious orientation, which may not be favorable to the toughness of iron. The localized effect of the P-kink complex distinctly affects the electronic structure as well as the energy of the system.

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Section: Introductionmentioning

confidence: 99%

Density Functional Theory Study of Kink with P in BCC Iron

Chen

Qiu

2010

DDF

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“…The calculations based on the density-functional theory [8][9][10][11][12][13][14][15] and studies on the band structure have been a hot issue [12][13][14][15][16]. The first calculations of the band structures of Mg 2 Si were made in the early 1960s.…”

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confidence: 99%

First-principles calculations of electronic structure and optical properties of strained Mg2Si

et al. 2010

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A detailed theoretical study on structural, electronic and optical properties of Mg 2 Si under the isotropic lattice deformation was performed based on the first-principles pseudopotential method. The results show that the isotropic lattice deformation results in a linear decrease in the energy gap for the direct Γ 15 -Γ 1 and indirect Γ 15 -L 1 transitions from 93% to 113%, while the indirect band gap Γ 15 -X 1 increases from 93% to 104% and then reduces over 104%. When the crystal lattice is 93% compressed and 113% stretched, the magnesium silicide is a zero-gap semiconductor. Furthermore, the isotropic lattice deformation makes the dielectric function shift and the static dielectric constant change. magnesium silicide, strain, first-principles, band structure, dielectric function Citation:Chen Q, Xie Q, Zhao F J, et al. First-principles calculations of electronic structure and optical properties of strained Mg 2 Si.

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