144 research outputs found
Monte Carlo Study of Short-Range Order and Displacement Effects in Disordered CuAu
The correlation between local chemical environment and atomic displacements
in disordered CuAu alloy has been studied using Monte Carlo simulations based
on the effective medium theory (EMT) of metallic cohesion. These simulations
correctly reproduce the chemically-specific nearest-neighbor distances in the
random alloy across the entire Cu\$_x\$Au\$_{1-x}\$ concentration range. In the
random equiatomic CuAu alloy, the chemically specific pair distances depend
strongly on the local atomic environment (i.e. fraction of like/unlike nearest
neighbors). In CuAu alloy with short-range order, the relationship between
local environment and displacements remains qualitatively similar. However the
increase in short-range order causes the average Cu-Au distance to decrease
below the average Cu-Cu distance, as it does in the ordered CuAuI phase. Many
of these trends can be understood qualitatively from the different neutral
sphere radii and compressibilities of the Cu and Au atoms.Comment: 9 pages, 5 figures, 2 table
Molecular dynamics study of melting of a bcc metal-vanadium II : thermodynamic melting
We present molecular dynamics simulations of the thermodynamic melting
transition of a bcc metal, vanadium using the Finnis-Sinclair potential. We
studied the structural, transport and energetic properties of slabs made of 27
atomic layers with a free surface. We investigated premelting phenomena at the
low-index surfaces of vanadium; V(111), V(001), and V(011), finding that as the
temperature increases, the V(111) surface disorders first, then the V(100)
surface, while the V(110) surface remains stable up to the melting temperature.
Also, as the temperature increases, the disorder spreads from the surface layer
into the bulk, establishing a thin quasiliquid film in the surface region. We
conclude that the hierarchy of premelting phenomena is inversely proportional
to the surface atomic density, being most pronounced for the V(111) surface
which has the lowest surface density
C2 prosthesis: anterior upper cervical fixation device to reconstruct the second cervical vertebra
Destruction of the second cervical vertebra leads to a highly unstable situation. Reconstruction is difficult because the axis plays a central role in rotatory movements and has a unique function in redistributing axial loads. The axis transfers the axial load of the two lateral masses of the atlas to three surfaces on the third cervical vertebra: the two articular facets and the vertebral body. As reconstruction is difficult and the instability in this region is life threatening, pathological processes are often treated less radically compared to other areas of the cervical spine. However, this more moderate approach may result in worse outcomes and prognoses. This paper presents the development of a new implant (C2 prosthesis) and two illustrative cases describing the implementation of this new implant. The C2 prosthesis provides anterior support and therefore allows a more radical surgical approach
Dislocation Kinks in Copper: Widths, Barriers, Effective Masses, and Quantum Tunneling
We calculate the widths, migration barriers, effective masses, and quantum
tunneling rates of kinks and jogs in extended screw dislocations in copper,
using an effective medium theory interatomic potential. The energy barriers and
effective masses for moving a unit jog one lattice constant are close to
typical atomic energies and masses: tunneling will be rare. The energy barriers
and effective masses for the motion of kinks are unexpectedly small due to the
spreading of the kinks over a large number of atoms. The effective masses of
the kinks are so small that quantum fluctuations will be important. We discuss
implications for quantum creep, kink--based tunneling centers, and Kondo
resonances
Unconventional MBE Strategies from Computer Simulations for Optimized Growth Conditions
We investigate the influence of step edge diffusion (SED) and desorption on
Molecular Beam Epitaxy (MBE) using kinetic Monte-Carlo simulations of the
solid-on-solid (SOS) model. Based on these investigations we propose two
strategies to optimize MBE growth. The strategies are applicable in different
growth regimes: During layer-by-layer growth one can exploit the presence of
desorption in order to achieve smooth surfaces. By additional short high flux
pulses of particles one can increase the growth rate and assist layer-by-layer
growth. If, however, mounds are formed (non-layer-by-layer growth) the SED can
be used to control size and shape of the three-dimensional structures. By
controlled reduction of the flux with time we achieve a fast coarsening
together with smooth step edges.Comment: 19 pages, 7 figures, submitted to Phys. Rev.
Is there a contraction of the interatomic distance in small metal particles?
A theoretical analysis is made of the bond lengths of small (100–1000 atoms) Cu particles at various temperatures. The interatomic interactions are calculated using the effective-medium theory and the finite-temperature properties obtained from a molecular-dynamics simulation. We find only very small changes in bond length with particle size, but the motion in the small particles is very anharmonic. We use this observation to resolve the current experimental controversy about the existence of bond contraction for small metal particles
Self-diffusion of adatoms, dimers, and vacancies on Cu(100)
We use ab initio static relaxation methods and semi-empirical
molecular-dynamics simulations to investigate the energetics and dynamics of
the diffusion of adatoms, dimers, and vacancies on Cu(100). It is found that
the dynamical energy barriers for diffusion are well approximated by the
static, 0 K barriers and that prefactors do not depend sensitively on the
species undergoing diffusion. The ab initio barriers are observed to be
significantly lower when calculated within the generalized-gradient
approximation (GGA) rather than in the local-density approximation (LDA). Our
calculations predict that surface diffusion should proceed primarily via the
diffusion of vacancies. Adatoms are found to migrate most easily via a jump
mechanism. This is the case, also, of dimers, even though the corresponding
barrier is slightly larger than it is for adatoms. We observe, further, that
dimers diffuse more readily than they can dissociate. Our results are discussed
in the context of recent submonolayer growth experiments of Cu(100).Comment: Submitted to the Physical Review B; 15 pages including postscript
figures; see also http://www.centrcn.umontreal.ca/~lewi
Are Vicinal Metal Surfaces Stable?
Quantum Matter and Optic
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