305 research outputs found
First principles determination of the Peierls stress of the shuffle screw dislocation in silicon
The Peierls stress of the a/2 screw dislocation belonging to the shuffle
set is calculated for silicon using density functional theory. We have checked
the effect of boundary conditions by using two models, the supercell method
where one considers a periodic array of dislocations, and the cluster method
where a single dislocation is embedded in a small cluster. The Peierls stress
is underestimated with the supercell and overestimated with the cluster. These
contributions have been calculated and the Peierls stress is determined in the
range between 2.4 x 10-2 and 2.8 x 10-2 eV {\AA}-3. When moving, the
dislocation follows the {111} plane going through a low energy metastable
configuration and never follows the 100 plane, which includes a higher energy
metastable core configuration
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
Theoretical study of dislocation nucleation from simple surface defects in semiconductors
Large-scale atomistic calculations, using empirical potentials for modeling
semiconductors, have been performed on a stressed system with linear surface
defects like steps. Although the elastic limits of systems with surface defects
remain close to the theoretical strength, the results show that these defects
weaken the atomic structure, initializing plastic deformations, in particular
dislocations. The character of the dislocation nucleated can be predicted
considering both the resolved shear stress related to the applied stress
orientation and the Peierls stress. At low temperature, only glide events in
the shuffle set planes are observed. Then they progressively disappear and are
replaced by amorphization/melting zones at a temperature higher than 900 K
Undissociated screw dislocations in silicon: calculations of core structure and energy
The stability of the perfect screw dislocation in silicon has been
investigated using both classical potentials and first-principles calculations.
Although a recent study by Koizumi et al . stated that the stable screw
dislocation was located in both the 'shuffle' and the 'glide' sets of {111}
planes, it is shown that this result depends on the classical potential used,
and that the most stable configuration belongs to the 'shuffle' set only, in
the centre of one hexagon. We also investigated the stability of an sp 2
hybridization in the core of the dislocation, obtained for one metastable
configuration in the 'glide' set. The core structures are characterized in
several ways, with a description of the three-dimensional structure,
differential displacement maps and derivatives of the disregistry
Theoretical study of kinks on screw dislocation in silicon
Theoretical calculations of the structure, formation and migration of kinks
on a non-dissociated screw dislocation in silicon have been carried out using
density functional theory calculations as well as calculations based on
interatomic potential functions. The results show that the structure of a
single kink is characterized by a narrow core and highly stretched bonds
between some of the atoms. The formation energy of a single kink ranges from
0.9 to 1.36 eV, and is of the same order as that for kinks on partial
dislocations. However, the kinks migrate almost freely along the line of an
undissociated dislocation unlike what is found for partial dislocations. The
effect of stress has also been investigated in order to compare with previous
silicon deformation experiments which have been carried out at low temperature
and high stress. The energy barrier associated with the formation of a stable
kink pair becomes as low as 0.65 eV for an applied stress on the order of 1
GPa, indicating that displacements of screw dislocations likely occur via
thermally activated formation of kink pairs at room temperature
Dislocation core field. I. Modeling in anisotropic linear elasticity theory
Aside from the Volterra field, dislocations create a core field, which can be
modeled in linear anisotropic elasticity theory with force and dislocation
dipoles. We derive an expression of the elastic energy of a dislocation taking
full account of its core field and show that no cross term exists between the
Volterra and the core fields. We also obtain the contribution of the core field
to the dislocation interaction energy with an external stress, thus showing
that dislocation can interact with a pressure. The additional force that
derives from this core field contribution is proportional to the gradient of
the applied stress. Such a supplementary force on dislocations may be important
in high stress gradient regions, such as close to a crack tip or in a
dislocation pile-up
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
Comparison of cloud products within IASI footprints for the assimilation of cloudy radiances
This article compares different methods of deriving cloud properties in the footprint of the Infrared Atmospheric Sounding Interferometer (IASI), onboard the European MetOp satellite. Cloud properties produced by ten operational schemes are assessed and an intercomparison of the products for a 12 h global acquisition is presented. Clouds cover a large part of the Earth, contaminating most of the radiance data. The estimation of cloud top height and effective amount within the sounder footprint is an important step towards the direct assimilation of cloud-affected radiances. This study first examines the capability of all the schemes to detect and characterize the clouds for all complex situations and provides some indications of confidence in the data. Then the dataset is restricted to thick overcast single layers and the comparison shows a significant agreement between all the schemes. The impact of the retrieved cloud properties on the residuals between calculated cloudy radiances and observations is estimated in the long-wave part of the spectrum
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