273 research outputs found
Asymmetric diffusion at the interfaces in multilayers
Nanoscale diffusion at the interfaces in multilayers plays a vital role in
controlling their physical properties for a variety of applications. In the
present work depth-dependent interdiffusion in a Si/Fe/Si trilayer has been
studied with sub-nanometer depth resolution, using x ray standing waves. High
depth-selectivity of the present technique allows one to measure diffusion at
the two interfaces of Fe namely, Fe-on-Si and Si-on-Fe, independently, yielding
an intriguing result that Fe diffusivity at the two interfaces is not
symmetric. It is faster at the Fe-on-Si interface. While the values of
activation energy at the two interfaces are comparable, the main difference is
found in the pre-exponent factor suggesting different mechanisms of diffusion
at the two interfaces. This apparently counter-intuitive result has been
understood in terms of an asymmetric structure of the interfaces as revealed by
depth selective conversion electron Mossbauer spectroscopy. A difference in the
surface free energies of Fe and Si can lead to such differences in the
structure of the two interfaces.Comment: 4 pages, 5 figure
Point defects in silicon after zinc diffusion - a deep level transient spectroscopy and spreading-resistance profiling study
We present results from spreading-resistance profiling and deep level transient spectroscopy on Si after Zn diffusion at 1294 K. Concentration profiles of substitutional in dislocation-free and highly dislocated Si are described by a diffusion mechanism involving interstitial-substitutional exchange. Additional annealing at 873 K following quenching from the diffusion temperature is required in the case of dislocation-free Si to electrically activate . The formation of complexes of with unwanted impurities upon quenching is discussed. Additional Ni diffusion experiments as well as total energy calculations suggest that Ni is a likely candidate for the passivation of Zns. From total energy calculations we find that the formation of complexes involving Zn and Ni depends on the position of the Fermi level. This explains differences in results from spreading-resistance profiling and deep level transient spectroscopy on near-intrinsic and p-type Si, respectively
Pressure dependence of diffusion in simple glasses and supercooled liquids
Using molecular dynamics simulation, we have calculated the pressure
dependence of the diffusion constant in a binary Lennard-Jones Glass. We
observe four temperature regimes. The apparent activation volume drops from
high values in the hot liquid to a plateau value. Near the critical temperature
of the mode coupling theory it rises steeply, but in the glassy state we find
again small values, similar to the ones in the liquid. The peak of the
activation volume at the critical temperature is in agreement with the
prediction of mode coupling theory
Ab-initio molecular dynamics simulation of hydrogen diffusion in -iron
First-principles atomistic molecular dynamics simulation in the
micro-canonical and canonical ensembles has been used to study the diffusion of
interstitial hydrogen in -iron. Hydrogen to Iron ratios between
2 \times 2 \times 2$ supercell. We find that
the average optimum absorption site and the barrier for diffusion depend on the
concentration of interestitials. Iron Debye temperature decreases monotonically
for increasing concentration of interstitial hydrogen, proving that iron-iron
interatomic potential is significantly weakened in the presence of a large
number of diffusing hydrogen atoms
Influence of the Ion Coordination Number on Cation Exchange Reactions with Copper Telluride Nanocrystals
Cu2-xTe nanocubes were used as starting seeds to access metal telluride
nanocrystals by cation exchanges at room temperature. The coordination number
of the entering cations was found to play an important role in dictating the
reaction pathways. The exchanges with tetrahedrally coordinated cations (i.e.
with coordination number 4), such as Cd2+ or Hg2+, yielded monocrystalline CdTe
or HgTe nanocrystals with Cu2-xTe/CdTe or Cu2-xTe/HgTe Janus-like
heterostructures as intermediates. The formation of Janus-like architectures
was attributed to the high diffusion rate of the relatively small tetrahedrally
coordinated cations, which could rapidly diffuse in the Cu2-xTe NCs and
nucleate the CdTe (or HgTe) phase in a preferred region of the host structure.
Also, with both Cd2+ and Hg2+ ions the exchange led to wurtzite CdTe and HgTe
phases rather than the more stable zinc-blende ones, indicating that the anion
framework of the starting Cu2- xTe particles could be more easily deformed to
match the anion framework of the metastable wurtzite structures. As hexagonal
HgTe had never been reported to date, this represents another case of
metastable new phases that can only be accessed by cation exchange. On the
other hand, the exchanges involving octahedrally coordinated ions (i.e. with
coordination number 6), such as Pb2+ or Sn2+, yielded rock-salt polycrystalline
PbTe or SnTe nanocrystals with Cu2-xTe@PbTe or Cu2-xTe@SnTe core@shell
architectures at the early stages of the exchange process. In this case, the
octahedrally coordinated ions are probably too large to diffuse easily through
the Cu2-xTe structure: their limited diffusion rate restricts their initial
reaction to the surface of the nanocrystals, where cation exchange is initiated
unselectively, leading to core@shell architectures.Comment: 11 pages, 7 figures in J. Am. Chem. Soc, 13 May 201
Lattice diffusion and surface segregation of B during growth of SiGe heterostructures by molecular beam epitaxy: effect of Ge concentration and biaxial stress
Si1-xGex/Si1-yGey/Si(100) heterostructures grown by Molecular Beam Epitaxy
(MBE) were used in order to study B surface segregation during growth and B
lattice diffusion. Ge concentration and stress effects were separated. Analysis
of B segregation during growth shows that: i) for layers in epitaxy on
(100)Si), B segregation decreases with increasing Ge concentration, i.e. with
increased compressive stress, ii) for unstressed layers, B segregation
increases with Ge concentration, iii) at constant Ge concentration, B
segregation increases for layers in tension and decreases for layers in
compression. The contrasting behaviors observed as a function of Ge
concentration in compressively stressed and unstressed layers can be explained
by an increase of the equilibrium segregation driving force induced by Ge
additions and an increase of near-surface diffusion in compressively stressed
layers. Analysis of lattice diffusion shows that: i) in unstressed layers, B
lattice diffusion coefficient decreases with increasing Ge concentration, ii)
at constant Ge concentration, the diffusion coefficient of B decreases with
compressive biaxial stress and increases with tensile biaxial stress, iii) the
volume of activation of B diffusion () is positive for biaxial stress while it
is negative in the case of hydrostatic pressure. This confirms that under a
biaxial stress the activation volume is reduced to the relaxation volume
Interacting Random Walkers and Non-Equilibrium Fluctuations
We introduce a model of interacting Random Walk, whose hopping amplitude
depends on the number of walkers/particles on the link. The mesoscopic
counterpart of such a microscopic dynamics is a diffusing system whose
diffusivity depends on the particle density. A non-equilibrium stationary flux
can be induced by suitable boundary conditions, and we show indeed that it is
mesoscopically described by a Fourier equation with a density dependent
diffusivity. A simple mean-field description predicts a critical diffusivity if
the hopping amplitude vanishes for a certain walker density. Actually, we
evidence that, even if the density equals this pseudo-critical value, the
system does not present any criticality but only a dynamical slowing down. This
property is confirmed by the fact that, in spite of interaction, the particle
distribution at equilibrium is simply described in terms of a product of
Poissonians. For mesoscopic systems with a stationary flux, a very effect of
interaction among particles consists in the amplification of fluctuations,
which is especially relevant close to the pseudo-critical density. This agrees
with analogous results obtained for Ising models, clarifying that larger
fluctuations are induced by the dynamical slowing down and not by a genuine
criticality. The consistency of this amplification effect with altered coloured
noise in time series is also proved.Comment: 8 pages, 7 figure
Self-organized transient facilitated atomic transport in Pt/Al(111)
During the course of atomic transport in a host material, impurity atoms need
to surmount an energy barrier driven by thermodynamic bias or at ultra-low
temperatures by quantum tunneling. In the present article we demonstrate using
atomistic simulations that at ultra-low temperature transient inter-layer
atomic transport is also possible without tunneling when the Pt/Al(111)
impurity/host system self-organizes itself spontaneously into an intermixed
configuration. No such extremely fast athermal concerted process has been
reported before at ultra low temperatures. The outlined novel transient atomic
exchange mechanism could be of general validity. We find that the source of
ultra-low temperature heavy particle barrier crossing is intrinsic and no
external bias is necessary for atomic intermixing and surface alloying in Pt/Al
although the dynamic barrier height is few eV. The mechanism is driven by the
local thermalization of the Al(111) surface in a self-organized manner arranged
spontaneously by the system without any external stimulus. The core of the
short lived thermalized region reaches the local temperature of K
(including few tens of Al atoms) while the average temperature of the
simulation cell is K. The transient facilitated intermixing process
also takes place with repulsive impurity-host interaction potential leading to
negative atomic mobility hence the atomic injection is largely independent of
the strength of the impurity-surface interaction. We predict that similar
exotic behaviour is possible in other materials as well.Comment: 12 pages, 8 figures, full paper at:
http://www.mfa.kfki.hu/~sule/papers/ptonal.pdf . J. Chem. Phys. (2008), in
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