Molecular dynamics simulations of extended defects and their evolution in 3C–SiC by different potentials

Sarikov, Andrey; Marzegalli, Anna; Barbisan, Luca; Scalise, Emilio; Montalenti, Francesco; Miglio, Leo

doi:10.1088/1361-651x/ab50c7

Cited by 19 publications

(14 citation statements)

References 40 publications

(78 reference statements)

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“…The dynamics of the stability of partial dislocation complexes in 3C-SiC have been studied by molecular dynamics simulations using two empirical potentials that describe the interaction between the Si and C atoms. Namely, analytical bond order [18] and Vashishta potentials [19] have been applied as the most appropriate ones for the description of the behavior of extended defects in 3C-SiC material, in accordance with the results obtained in our previous publication [17]. As demonstrated in [17], MD simulations with both mentioned potentials predict qualitatively equal scenarios of extended defect evolution.…”

Section: Methodssupporting

confidence: 58%

“…Namely, analytical bond order [18] and Vashishta potentials [19] have been applied as the most appropriate ones for the description of the behavior of extended defects in 3C-SiC material, in accordance with the results obtained in our previous publication [17]. As demonstrated in [17], MD simulations with both mentioned potentials predict qualitatively equal scenarios of extended defect evolution. At this, the Vashishta potential enables observation of the evolution of defects at much shorter time scales as compared to that obtained with ABOP, and is therefore used to greatly reduce the computation effort of simulations.…”

Section: Methodssupporting

confidence: 58%

“…The results presented in Figure 2b–d demonstrate that such a complex is unstable and dissociates into individual 90° dislocations that tend to separate from each other due to the repulsion between them. The analogous trend is observed for double dislocation complexes formed by 30° PDs with equal Burgers vectors, the difference being in slower separation kinetics due to the smaller motion velocity of 30° partials as compared to that of 90° ones [17].…”

Section: Resultsmentioning

confidence: 52%

“…In Figure 6, this process is exemplified for the 60°-like dislocation complex built by the 90°-30°-90° PD sequence: Dissociation produces stable 30° extrinsic dislocation and 90° partial that tends to move away. Dissociation kinetics of the non-zero-Burgers-vector triple dislocation complexes obtained during molecular dynamics simulation with both used potentials is dependent on the alignment of partial dislocations in the initial structure of the complex, indicating the activated character of this process similar to the dissociation of perfect 60° dislocation into the pair of 90° and 30° partials considered in our previous publication [17].…”

Section: Resultsmentioning

confidence: 87%

“…In our previous publication [17], we demonstrated that molecular dynamics (MD) simulations with analytical bond order (ABOP) [18] and Vashishta [19] potential applied synergetically are an efficient tool to model the behavior of extended defects, such as stacking faults and dislocations, in cubic silicon carbide. The Vashishta potential is preferred for the simulation of large-scale defect evolution, characterized in terms of the long-distance interaction of dislocations and stacking fault transformations.…”

Section: Introductionmentioning

confidence: 99%

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Structure and Stability of Partial Dislocation Complexes in 3C-SiC by Molecular Dynamics Simulations

et al. 2019

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In this work, the structure and stability of partial dislocation (PD) complexes terminating double and triple stacking faults in 3C-SiC are studied by molecular dynamics simulations. The stability of PD complexes is demonstrated to depend primarily on the mutual orientations of the Burgers vectors of constituent partial dislocations. The existence of stable complexes consisting of two and three partial dislocations is established. In particular, two types of stable double (or extrinsic) dislocation complexes are revealed formed by two 30° partial dislocations with different orientations of Burgers vectors, or 30° and 90° partial dislocations. Stable triple PD complexes consist of two 30° partial dislocations with different orientations of their Burgers vectors and one 90° partial dislocation, and have a total Burgers vector that is equal to zero. Results of the simulations agree with experimental observations of the stable PD complexes forming incoherent boundaries of twin regions and polytype inclusions in 3C-SiC films.

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Section: Methodssupporting

confidence: 58%

Section: Methodssupporting

confidence: 58%

Section: Resultsmentioning

confidence: 52%

Section: Resultsmentioning

confidence: 87%

Section: Introductionmentioning

confidence: 99%

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Structure and Stability of Partial Dislocation Complexes in 3C-SiC by Molecular Dynamics Simulations

et al. 2019

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Nature and Shape of Stacking Faults in 3C‐SiC by Molecular Dynamics Simulations

Barbisan

Sarikov

Marzegalli

et al. 2021

Physica Status Solidi (b)

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Classical molecular dynamics simulations are employed to investigate the three-dimensional evolution of stacking faults (SFs), including the partial dislocation (PD) loops enclosing them, during growth of 3C-SiC layers on Si(001). It is shown that the evolution of single PD loops releasing tensile strain during the initial carbonization stage, commonly preceding 3C-SiC deposition, leads to the formation of experimentally observed V -or ∆-shaped stacking faults, the key role being played by the differences in the mobilities between Si-and C-terminated partial dislocation segments. Nucleation in the adjacent planes of PD loops takes place at later stage of 3C-SiC deposition, when slightly compressive-strain conditions are present. It is shown that such a process very efficiently decreases the elastic energy of the 3C-SiC crystal. The maximum energy decrease is obtained via the formation of triple stacking faults with common boundaries made up by PD loops yielding a zero total Burgers vector. Obtained results explain the experimentally observed relative abundance of compact microtwin regions in 3C-SiC layers as compared to the other stacking fault related defects.

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Evolution and Intersection of Extended Defects and Stacking Faults in 3C‐SiC Layers on Si (001) Substrates by Molecular Dynamics Simulations: The Forest Dislocation Case

Barbisan

Scalise

Marzegalli

2022

Physica Status Solidi (b)

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The crossing of stacking faults (SFs) (namely dislocation forests) in 3C‐SiC is experimentally probed to cause detrimental effects on the electronic properties of the layer. By means of classical molecular dynamics simulations, for the first time the evolution of two crossing partial dislocation loops is shown, revealing the mechanism that leads to the formation of a complex defect at their intersection. The obtained atomistic structure is then further refined by ab initio calculations, revealing that this defect does not cause defect states within the gap of the pristine material. The case of the intersection of two double‐dislocation loops, that is, involving double SFs, in the hypothesis that the evolution follows the same mechanism found for single‐dislocation loops is also investigated. Contrary to the single‐plane intersection, the simulations reveal that the junction formed by double‐dislocation loops does cause intragap states, thus suggesting detrimental effects on the electronic properties of the 3C‐SiC layers.

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Molecular dynamics simulations of extended defects and their evolution in 3C–SiC by different potentials

Abstract: An important issue in the technology of cubic SiC (3C-SiC) material for electronic device applications is to understand the behavior of extended defects such as partial dislocation complexes and stacking faults. Atomistic simulations using molecular dynamics (MD) are an efficient tool to

Cited by 19 publications

References 40 publications

Structure and Stability of Partial Dislocation Complexes in 3C-SiC by Molecular Dynamics Simulations

Structure and Stability of Partial Dislocation Complexes in 3C-SiC by Molecular Dynamics Simulations

Nature and Shape of Stacking Faults in 3C‐SiC by Molecular Dynamics Simulations

Evolution and Intersection of Extended Defects and Stacking Faults in 3C‐SiC Layers on Si (001) Substrates by Molecular Dynamics Simulations: The Forest Dislocation Case

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