Molecular dynamics determination of defect energetics in beta -SiC using three representative empirical potentials

Huang, Hanchen; Ghoniem, Nasr M.; Wong, J.; Baskes, M. I.

doi:10.1088/0965-0393/3/5/003

Cited by 120 publications

(60 citation statements)

References 43 publications

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“…The first one, related to the original Tersoff potential [1,5], shows similar or slightly higher E d values than in our work, but the created Frenkel pairs, mostly V C + C T Si with low vacancy-interstitial separations, seems unphysical. It could be explained by the fact that the original Tersoff potential highly favored the formation of the C T Si interstitial [20,22]. Conversely, the second group, related to Tersoff potentials modified for short range interactions [6,7,8,9], exhibits a more realistic defects production (essentially dumbbells), but also much higher E d than in our work.…”

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confidence: 48%

Ab initiomolecular dynamics calculations of threshold displacement energies in silicon carbide

2005

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Using first principles molecular dynamics simulations, we have determined the threshold displacement energies and the associated created defects in cubic silicon carbide. Contrary to previous studies using classical molecular dynamics, we found values close to the experimental consensus, and also created defects in good agreement with recent works on interstitials stability in silicon carbide. We carefully investigated the limits of this approach. Our work shows that it is possible to calculate displacement energies with first principles accuracy in silicon carbide, and suggests that it may be also the case for other covalent materials.

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confidence: 48%

Ab initiomolecular dynamics calculations of threshold displacement energies in silicon carbide

2005

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“…In studying silicon, diamond, carbon and other covalent systems, angular dependent potentials, particularly the Stillinger-Weber (1985) potential, the Tersoff (1986) potential, and the bond-order potential (Pettifor 1989) are among the leading candidates. A modification of the EAM has been proposed to include the angular dependence by Baskes (1987), and applied to SiC by Huang et al (1995); the modification by Pasianot et al (1991) is similar.…”

Section: Interatomic Potentialsmentioning

confidence: 99%

Multiscale modelling of nanomechanics and micromechanics: an overview

Ghoniem

Busso

Kioussis

et al. 2003

Philosophical Magazine

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139

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Recent advances in analytical and computational modelling frameworks to describe the mechanics of materials on scales ranging from the atomistic, through the microstructure or transitional, and up to the continuum are reviewed. It is shown that multiscale modelling of materials approaches relies on a systematic reduction in the degrees of freedom on the natural length scales that can be identified in the material. Connections between such scales are currently achieved either by a parametrization or by a 'zoom-out' or 'coarse-graining' procedure. Issues related to the links between the atomistic scale, nanoscale, microscale and macroscale are discussed, and the parameters required for the information to be transferred between one scale and an upper scale are identified. It is also shown that seamless coupling between length scales has not yet been achieved as a result of two main challenges: firstly, the computational complexity of seamlessly coupled simulations via the coarse-graining approach and, secondly, the inherent difficulty in dealing with system evolution stemming from time scaling, which does not permit coarse graining over temporal events. Starting from the Born-Oppenheimer adiabatic approximation, the problem of solving quantum mechanics equations of motion is first reviewed, with successful applications in the mechanics of nanosystems. Atomic simulation methods (e.g. molecular dynamics, Langevin dynamics and the kinetic Monte Carlo method) and their applications at the nanoscale are then discussed. The role played by dislocation dynamics and statistical mechanics methods in understanding microstructure self-organization, heterogeneous plastic deformation, material instabilities and failure phenomena is also discussed.

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“…Although other forms for n i are used, [20][21][22][23] we found the form of Eq. ͑3a͒ to be most adequate for our applications, especially for systems involving low coordination.…”

Section: A the Meammentioning

confidence: 99%

Parametrization of modified embedded-atom-method potentials for Rh, Pd, Ir, and Pt based on density functional theory calculations, with applications to surface properties

Beurden

Kramer

2001

Phys. Rev. B

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Molecular dynamics determination of defect energetics in beta -SiC using three representative empirical potentials

Cited by 120 publications

References 43 publications

Ab initiomolecular dynamics calculations of threshold displacement energies in silicon carbide

Ab initiomolecular dynamics calculations of threshold displacement energies in silicon carbide

Multiscale modelling of nanomechanics and micromechanics: an overview

Parametrization of modified embedded-atom-method potentials for Rh, Pd, Ir, and Pt based on density functional theory calculations, with applications to surface properties

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