First Principles Simulations of the Structure, Formation, and Migration Energies of Kinks on the 90° Partial Dislocation in Silicon

Valladares, Ariel A.; White, J. A.; Sutton, A. P.

doi:10.1103/physrevlett.81.4903

Cited by 68 publications

(36 citation statements)

References 26 publications

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“…The alternative mechanism invoking fully reconstructed kinks [31] has been found to have an activation energy of 1.8-1.9 eV [24,30], within Hirth-Lothe theory, in disagreement with 1.2 eV obtained by applying the same theory to other recent results [32]. Experimental measurements are in the region of 2.2 eV [2].…”

Section: Cor530contrasting

confidence: 37%

Hydrogen Interaction with Dislocations in Si

et al. 2000

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An H plasma has a remarkable effect on dislocation mobility in silicon, reducing its activation energy to 1.2 eV. Applying density functional theory to the interactions of H and H 2 with the core of the 90 ± partial dislocation in Si, we have identified a path for motion involving kink formation and migration at hydrogenated core bonds which conforms exactly to the experimentally measured activation energy.

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Section: Cor530contrasting

confidence: 37%

Hydrogen Interaction with Dislocations in Si

et al. 2000

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“…More recently, using high-resolution electron microscopy, Kolar et al have determined that F k = 0.80 eV and W m = 1.24 eV for a 30 • partial dislocation [4]. Besides, many calculations have been performed, but the results are not conclusive enough because of the large scatter of computed energies [18][19][20][21]. For non-dissociated dislocations, to our knowledge, no experimental data are available for kinks.…”

mentioning

confidence: 99%

Dislocation motion in silicon: the shuffle-glide controversy revisited

Pizzagalli

Beauchamp

2008

Philosophical Magazine Letters

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“…To the authors' knowledge, Nunes et al [13,14] studied the structures, the formation and migration energies of kinks in the 90° partial dislocation in silicon. In their work, it was found that the asymmetric core reconstruction generated at least four distinct kink species as well as soliton defects, and that there existed certain low-energy kinks.…”

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confidence: 99%

Molecular dynamics simulation of kink in 〈100〉 edge dislocation in body centred cubic iron

Chen

Wang

2007

CHINESE SCI BULL

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Using the molecular dynamics method, we have constructed two kink models corresponding to the 〈100〉{010} and 〈100〉{011} edge dislocations (EDs) in body centred cubic (bcc) Fe. It is found that the geometric structure of a kink depends on the type of edge dislocation and the structural energies of the atoms sites in the dislocation core region. The formation energies, migration energies and widths of the kinks in different types of EDs are calculated. The results show that formation and migration of the kink in the 〈100〉{010} edge dislocation are difficult. The 〈100〉{011} edge dislocation moves primarily through kink nucleation, rather than kink migration. molecular dynamics, edge dislocation, kink structure, bcc iron Molecular dynamics (MD) simulation is a powerful method for probing the structure and dynamics of crystalline defects like grain boundaries [1] and dislocations [2] . Dislocations are ubiquitous line defect responsible for many properties of crystalline materials, and its motion is closely related with the formation and subsequent migration of kink [3] . Kink excitations are responsible for some peaks of characteristic absorption spectra in metals [4] . Meanwhile kinks themselves have some intrinsic properties. So the structure and energetics of kinks is one of the key problems in metals, attracting considerable interest.Based on atomistic simulations, Seeger et al. [5] proposed that the dislocation core for 1/2a〈111〉 screw dislocations in bcc Fe was polarized. They explained the multiplicity of kinks and the existence of flips, and from which they obtained a kink width between 3b and 7b. There is a range of energy from 0.6 to 1.2 eV. In two classical papers [6,7] , Duesbury studied the structures, the Peierls stresses, and the formation energies of the isolated kinks and the kink pairs in the 1/2〈111〉 screw dislocation in potassium and bcc iron, and obtained a width of ~6b with energies between 0.01 and 0.5 eV for the isolated kinks in bcc iron. Wen and Ngan [8,9] calculated the activation energies for the kink-pairs in the 〈111〉 screw dislocation in bcc Fe. They found that one type of kink-pair has significantly lower energy than all other types of kink-pairs on the same slip plane. This is why the slip planes are often noncrystallographic and zigzag when bcc crystals undergo plastic deformation. The multiplicity, structural features and formation energies of kinks in screw dislocations in Mo [10] and Ta [11,12] have been studied.

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First Principles Simulations of the Structure, Formation, and Migration Energies of Kinks on the 90° Partial Dislocation in Silicon

Cited by 68 publications

References 26 publications

Hydrogen Interaction with Dislocations in Si

Hydrogen Interaction with Dislocations in Si

Dislocation motion in silicon: the shuffle-glide controversy revisited

Molecular dynamics simulation of kink in 〈100〉 edge dislocation in body centred cubic iron

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