Molecular dynamics simulations of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>a</mml:mi><mml:mtext>−</mml:mtext><mml:mi mathvariant="normal">SiC</mml:mi></mml:mrow></mml:math>films

Иващенко, В. И.; Turchi, P. E. A.; Шевченко, В. И.; Shramko, O. A.

doi:10.1103/physrevb.70.115201

Cited by 26 publications

(12 citation statements)

References 58 publications

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“…[5][6][7][8][9] Meanwhile, theoretical investigations based on ab initio molecular dynamics ͑MD͒, tight-binding MD, and classical MD study or Monte Carlo simulations using various empirical potentials have also been carried out. 4,[10][11][12][13][14][15][16][17][18][19][20][21][22] Compared with the intensive reports about chemical or-der, the knowledge of topological SRO and MRO is limited. 4,[11][12][13]15,17,20 Although the tetrahedral unit is generally taken into account for a measure of SRO, the mediumrange picture, involving how these units are connected, is not yet clear, with a specific definition of MRO still wanted.…”

Section: Introductionmentioning

confidence: 99%

Effects of quench rates on the short- and medium-range orders of amorphous silicon carbide: A molecular-dynamics study

Xue

Niu

Shi

2008

Journal of Applied Physics

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On the influence of short and medium range order on the material band gap in hydrogenated amorphous silicon Amorphous silicon carbide ͑a-SiC͒ networks generated from melted SiC at various quench rates ͑from 10 14 to 5 ϫ 10 11 K / s͒ are studied with Tersoff potential based molecular-dynamics simulations. With the decreasing quench rates, dramatic changes are observed in chemical order, as well as in its topological orders over both short and medium ranges. The corresponding modification of topological short-range order is manifested not only by improvement of the characteristic tetrahedral configuration, but also by variation in the spatial distributions of the homonuclear bonds. On the other hand, the corresponding development over medium range gives rise to a more compact and more homogeneous structure. The essential mechanisms determining the atomic arrangements on both length scales are further explored. It is reasonable to argue that chemical order, as a function of the quench rate, should be mainly responsible for the topological features of a-SiC.

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Section: Introductionmentioning

confidence: 99%

Effects of quench rates on the short- and medium-range orders of amorphous silicon carbide: A molecular-dynamics study

Xue

Niu

Shi

2008

Journal of Applied Physics

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“…This reduction in FWHM for T d ! 650 8C results from the annealing of strained bonds and a relaxation of the local strain in the structure as confirmed by density measurements [55] and supported by molecular dynamics simulation [57].…”

Section: Effect Of Annealingmentioning

confidence: 66%

Amorphous to crystalline phase transition in pulsed laser deposited silicon carbide

Tabbal

Said

Hannoun

et al. 2007

Applied Surface Science

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“…This potential was recently successfully employed to study carbon nanotubes 17,18 and fullerenes, 19 silicon nanotubes, 20 and silicon carbide. 21 CG method was applied to minimize the total energy of the sample at zero temperature. Subsequently we investigated the morphology of a graphene nanoribbon supported by a substrate.…”

Section: Computational Modelmentioning

confidence: 99%

Partial-epitaxial morphology of graphene nanoribbon on the Si-terminated SiC(0001) surfaces

Sorkin

Zhang

2010

Phys. Rev. B

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We present a study of morphology of graphene nanoribbons with armchair edges placed on the SiC͑0001͒ substrates. We found that on the Si-terminated SiC͑0001͒ surface the initial planar shape of a graphene nanoribbon can be substantially distorted by the underlying substrate. Appreciable ripples are created in the graphene nanoribbon due to the combined effect of the van der Waals interaction and covalent bond formation between the graphene nanoribbon and the substrate. A graphene nanoribbon with a narrow width forms covalent bonds only along the edges, creating a partial wavy cylindrical shape of the nanoribbon. With an increase in the nanoribbon width, covalent bonds are formed not only along the edges but also in the interior, resulting in a reduction in the distortion and a decrease in the amplitude of the ripples. It is also found that the number of covalent bonds between the graphene nanoribbon and the substrate grows initially and then saturates as the temperature increases. On the C-terminated SiC͑0001͒ substrates, the planar shape of the graphene nanoribbon is retained due to the absence of covalent bond formation at the interface.

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Molecular dynamics simulations ofa−SiCfilms

Cited by 26 publications

References 58 publications

Effects of quench rates on the short- and medium-range orders of amorphous silicon carbide: A molecular-dynamics study

Effects of quench rates on the short- and medium-range orders of amorphous silicon carbide: A molecular-dynamics study

Amorphous to crystalline phase transition in pulsed laser deposited silicon carbide

Partial-epitaxial morphology of graphene nanoribbon on the Si-terminated SiC(0001) surfaces

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