430 research outputs found
Stability of undissociated screw dislocations in zinc-blende covalent materials from first principle simulations
The properties of perfect screw dislocations have been investigated for
several zinc-blende materials such as diamond, Si, -SiC, Ge and GaAs, by
performing first principles calculations. For almost all elements, a core
configuration belonging to shuffle set planes is favored, in agreement with low
temperature experiments. Only for diamond, a glide configuration has the lowest
defect energy, thanks to an sp hybridization in the core
Comparison between classical potentials and ab initio for silicon under large shear
The homogeneous shear of the {111} planes along the direction of bulk
silicon has been investigated using ab initio techniques, to better understand
the strain properties of both shuffle and glide set planes. Similar
calculations have been done with three empirical potentials, Stillinger-Weber,
Tersoff and EDIP, in order to find the one giving the best results under large
shear strains. The generalized stacking fault energies have also been
calculated with these potentials to complement this study. It turns out that
the Stillinger-Weber potential better reproduces the ab initio results, for the
smoothness and the amplitude of the energy variation as well as the
localization of shear in the shuffle set
Dislocation dipoles and the nucleation of cracks in silicon nanopillars
To understand the brittle to ductile transtion at small scale in silicon nanopillars, plastic deformation of silicon nanopillars was investigated by atomistic simulations. Perfect dislocations were found to be nucleated from surfaces and nano cavities were evidenced resulting from dislocation dipoles annihilation. The formation of such cavities is consistent with previous atomistic calculations showing that the annihilation of dislocation vacancy dipole of perfect shuffle dislocations is associated to the formation of vacancy clusters in silicon and diamond [1]. In nanopillars such cavities contribute to the nucleation of cracks [2]. This mechanism of crack nucleation is relevant to single slip deformation and does not require any interactions between dislocations issued from intersecting glide planes as usually postulated for crack nucleation [3].
Incipient dipoles were also found nucleated on the glide plane swept by dislocations. These incipient dipoles result from bond flips and are similar to the Stone–Wales defects in graphene [4]. These defects could be similar and related to the “dislocations trails” found in the glide plane of dislocations in other deformation conditions, a long time and rather unsolved problem in silicon (see for example [5]). Under the applied stress those incipient dipoles appear to act as new nucleation centers for dislocations located in the glide plane. Those dislocations contribute to dislocation interactions in parallel slip planes and to the formation of nano cracks following the described above mechanism
Identifying a brain network for musical rhythm: A functional neuroimaging meta-analysis and systematic review
We conducted a systematic review and meta-analysis of 30 functional magnetic resonance imaging studies investigating processing of musical rhythms in neurotypical adults. First, we identified a general network for musical rhythm, encompassing all relevant sensory and motor processes (Beat-based, rest baseline, 12 contrasts) which revealed a large network involving auditory and motor regions. This network included the bilateral superior temporal cortices, supplementary motor area (SMA), putamen, and cerebellum. Second, we identified more precise loci for beat-based musical rhythms (Beat-based, audio-motor control, 8 contrasts) in the bilateral putamen. Third, we identified regions modulated by beat based rhythmic complexity (Complexity, 16 contrasts) which included the bilateral SMA-proper/pre-SMA, cerebellum, inferior parietal regions, and right temporal areas. This meta-analysis suggests that musical rhythm is largely represented in a bilateral cortico-subcortical network. Our findings align with existing theoretical frameworks about auditory-motor coupling to a musical beat and provide a foundation for studying how the neural bases of musical rhythm may overlap with other cognitive domains
Theoretical study of the (3x2) reconstruction of beta-SiC(001)
By means of ab initio molecular dynamics and band structure calculations, as
well as using calculated STM images, we have singled out one structural model
for the (3x2) reconstruction of the Si-terminated (001) surface of cubic SiC,
amongst several proposed in the literature. This is an alternate dimer-row
model, with an excess Si coverage of 1/3, yielding STM images in good accord
with recent measurements [F.Semond et al. Phys. Rev. Lett. 77, 2013 (1996)].Comment: To be published in PRB Rapid. Com
Glissile dislocations with transient cores in silicon
We report an unexpected characteristic of dislocation cores in silicon. Using
first-principles calculations, we show that all the stable core configurations
for a non-dissociated 60 dislocation are sessile. The only glissile
configuration, previously obtained by nucleation from surfaces, surprinsingly
corresponds to an unstable core. As a result, the 60 dislocation motion
is solely driven by stress, with no thermal activation. We predict that this
original feature could be relevant in situations for which large stresses
occur, such as mechanical deformation at room temperature. Our work also
suggests that post-mortem observations of stable dislocations could be
misleading, and that mobile unstable dislocation cores should be taken into
account in theoretical investigations
Theoretical investigations of a highly mismatched interface: the case of SiC/Si(001)
Using first principles, classical potentials, and elasticity theory, we
investigated the structure of a semiconductor/semiconductor interface with a
high lattice mismatch, SiC/Si(001). Among several tested possible
configurations, a heterostructure with (i) a misfit dislocation network pinned
at the interface and (ii) reconstructed dislocation cores with a carbon
substoichiometry is found to be the most stable one. The importance of the slab
approximation in first-principles calculations is discussed and estimated by
combining classical potential techniques and elasticity theory. For the most
stable configuration, an estimate of the interface energy is given. Finally,
the electronic structure is investigated and discussed in relation with the
dislocation array structure. Interface states, localized in the heterostructure
gap and located on dislocation cores, are identified
Modeling the series of (n x 2) Si-rich reconstructions of beta-SiC(001): a prospective atomic wire?
We perform ab initio plane wave supercell density functional calculations on
three candidate models of the (3 x 2) reconstruction of the beta-SiC(001)
surface. We find that the two-adlayer asymmetric-dimer model (TAADM) is
unambiguously favored for all reasonable values of Si chemical potential. We
then use structures derived from the TAADM parent to model the silicon lines
that are observed when the (3 x 2) reconstruction is annealed (the (n x 2)
series of reconstructions), using a tight-binding method. We find that as we
increase n, and so separate the lines, a structural transition occurs in which
the top addimer of the line flattens. We also find that associated with the
separation of the lines is a large decrease in the HOMO-LUMO gap, and that the
HOMO state becomes quasi-one-dimensional. These properties are qualititatively
and quantitatively different from the electronic properties of the original (3
x 2) reconstruction.Comment: 22 pages, including 6 EPS figure
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