Reaction pathway analysis for shuffle-set 60° perfect dislocation in Si

Yang, Jing; Hatano, Asuka; Izumi, Satoshi; Sakai, Shinsuke

doi:10.1080/14786435.2016.1219783

Cited by 2 publications

(3 citation statements)

References 28 publications

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“…49) Reaction pathway analysis is based on the nudged elastic band (NEB) method [50][51][52] and is described in references. [42][43][44][45][46][47] The NEB method is efficient for finding the minimum energy path (MEP) between a given initial state and a final state of a transition phenomenon. The MEP is found by constructing a set of images (replicas) of the system between the initial and final states.…”

Section: Analysis Modelsmentioning

confidence: 99%

“…41) In this paper, first we investigate the surface effect on the constriction of partial BPDs to a perfect BPD in the framework of reaction pathway analysis. [42][43][44][45][46][47] We then investigate the surface effect on the cross slip of the perfect BPD. We focus especially on the structural transition of the dislocation core during cross slip.…”

Section: Introductionmentioning

confidence: 99%

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Reaction pathway analysis for the conversion of perfect screw basal plane dislocation to threading edge dislocation in 4H-SiC

Tamura¹,

Sakakima²,

Takamoto³

et al. 2019

Jpn. J. Appl. Phys.

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4H-SiC has gained attention as a material for advanced power devices. In this paper, we investigate the surface effect on the conversion from screw-type basal plane dislocation (BPD) to threading edge dislocation (TED) using reaction pathway analysis. We find that the constriction of a partial dislocation pair easily occurs in the vicinity of the surface and that the constriction in the Si-face substrate is easier than that in the C-face one. Also, we find that the cross slip of a perfect screw BPD easily occurs in the vicinity of the surface and that the cross slip in the Si-face is easier than that in the C-face. In addition, we reveal that the rate-limiting step of the cross slip is the glide to shuffle-glide mix transition. We also perform molecular dynamics simulations of a perfect screw BPD-TED conversion in an off-cut substrate and confirm that spontaneous conversion occurs even at low temperature (500 K).

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Section: Analysis Modelsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Reaction pathway analysis for the conversion of perfect screw basal plane dislocation to threading edge dislocation in 4H-SiC

Tamura¹,

Sakakima²,

Takamoto³

et al. 2019

Jpn. J. Appl. Phys.

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show abstract

“…We use the nudged elastic band (NEB) method [26][27][28][29] for the reaction pathway analyses. [30][31][32][33][34][35] This method is efficient for finding the minimum energy path (MEP) between an initial and final state in a transition phenomenon by constructing a set of images (replicas) of the system. The MEP enables us to calculate activation energies.…”

Section: Analysis Modelsmentioning

confidence: 99%

Reaction pathway analysis for the contraction of 4H-SiC partial-dislocations pair in the vicinity of surface

Hirano¹,

Sakakima²,

Hatano³

et al. 2021

Jpn. J. Appl. Phys.

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In order to reduce harmful dislocations in the 4H-SiC substrate, the improvement technique of basal plane dislocation-threading edge dislocation (BPD-TED) conversion ratio has been investigated. In this paper, we have investigated the effect of surface on the contraction of partial-dislocations pair using reaction pathway analysis and molecular dynamics to clarify the mechanism of the BPD-TED conversion. It is found that the contraction of the partial-dislocation parallel to the surface occurs if the distance from the surface is less than 0.25 nm. As for the partial-dislocations intersected to the surface, the dislocation segment which is located less than 0.25 nm below the surface is easily contracted. Depending on the direction of the Burgers vector, step slightly increase/decrease the energy barrier. Since the cross slip of the perfect screw dislocation easily occurs in the vicinity of the surface, the BPD-TED conversion is controlled by the contraction of partial-dislocations located less than 0.25 nm below the surface.

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Reaction pathway analysis for shuffle-set 60° perfect dislocation in Si

Cited by 2 publications

References 28 publications

Reaction pathway analysis for the conversion of perfect screw basal plane dislocation to threading edge dislocation in 4H-SiC

Reaction pathway analysis for the conversion of perfect screw basal plane dislocation to threading edge dislocation in 4H-SiC

Reaction pathway analysis for the contraction of 4H-SiC partial-dislocations pair in the vicinity of surface

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