422 research outputs found
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
Wave packet revivals and the energy eigenvalue spectrum of the quantum pendulum
The rigid pendulum, both as a classical and as a quantum problem, is an
interesting system as it has the exactly soluble harmonic oscillator and the
rigid rotor systems as limiting cases in the low- and high-energy limits
respectively. The energy variation of the classical periodicity () is
also dramatic, having the special limiting case of at the
'top' of the classical motion (i.e. the separatrix.) We study the
time-dependence of the quantum pendulum problem, focusing on the behavior of
both the (approximate) classical periodicity and especially the quantum revival
and superrevival times, as encoded in the energy eigenvalue spectrum of the
system. We provide approximate expressions for the energy eigenvalues in both
the small and large quantum number limits, up to 4th order in perturbation
theory, comparing these to existing handbook expansions for the characteristic
values of the related Mathieu equation, obtained by other methods. We then use
these approximations to probe the classical periodicity, as well as to extract
information on the quantum revival and superrevival times. We find that while
both the classical and quantum periodicities increase monotonically as one
approaches the 'top' in energy, from either above or below, the revival times
decrease from their low- and high-energy values until very near the separatrix
where they increase to a large, but finite value.Comment: 27 pages, 8 embedded .eps figures; to appear, Annals of Physic
Mechanical versus thermodynamical melting in pressure-induced amorphization: the role of defects
We study numerically an atomistic model which is shown to exhibit a one--step
crystal--to--amorphous transition upon decompression. The amorphous phase
cannot be distinguished from the one obtained by quenching from the melt. For a
perfectly crystalline starting sample, the transition occurs at a pressure at
which a shear phonon mode destabilizes, and triggers a cascade process leading
to the amorphous state. When defects are present, the nucleation barrier is
greatly reduced and the transformation occurs very close to the extrapolation
of the melting line to low temperatures. In this last case, the transition is
not anticipated by the softening of any phonon mode. Our observations reconcile
different claims in the literature about the underlying mechanism of pressure
amorphization.Comment: 7 pages, 7 figure
Monte Carlo simulation of subsurface ordering kinetics in an fcc-alloy model
Within the atom-vacancy exchange mechanism in a nearest-neighbor interaction
model we investigate the kinetics of surface-induced ordering processes close
to the (001) surface of an fcc A_3B-alloy. After a sudden quench into the
ordered phase with a final temperature above the ordering spinodal, T_f > T_sp,
the early time kinetics is dominated by a segregation front which propagates
into the bulk with nearly constant velocity. Below the spinodal, T_f < T_sp,
motion of the segregation wave reflects a coarsening process which appears to
be slower than predicted by the Lifschitz-Allen-Cahn law. In addition, in the
front-penetrated region lateral growth differs distinctly from perpendicular
growth, as a result of the special structure of antiphase boundaries near the
surface. Our results are compared with recent experiments on the subsurface
ordering kinetics at Cu_3Au (001).Comment: 10 pages, 9 figures, submitted to Phys. Rev. B, in prin
Eutectic colony formation: A phase field study
Eutectic two-phase cells, also known as eutectic colonies, are commonly
observed during the solidification of ternary alloys when the composition is
close to a binary eutectic valley. In analogy with the solidification cells
formed in dilute binary alloys, colony formation is triggered by a
morphological instability of a macroscopically planar eutectic solidification
front due to the rejection by both solid phases of a ternary impurity that
diffuses in the liquid. Here we develop a phase-field model of a binary
eutectic with a dilute ternary impurity and we investigate by dynamical
simulations both the initial linear regime of this instability, and the
subsequent highly nonlinear evolution of the interface that leads to fully
developed two-phase cells with a spacing much larger than the lamellar spacing.
We find a good overall agreement with our recent linear stability analysis [M.
Plapp and A. Karma, Phys. Rev. E 60, 6865 (1999)], which predicts a
destabilization of the front by long-wavelength modes that may be stationary or
oscillatory. A fine comparison, however, reveals that the assumption commonly
attributed to Cahn that lamella grow perpendicular to the envelope of the
solidification front is weakly violated in the phase-field simulations. We show
that, even though weak, this violation has an important quantitative effect on
the stability properties of the eutectic front. We also investigate the
dynamics of fully developed colonies and find that the large-scale envelope of
the composite eutectic front does not converge to a steady state, but exhibits
cell elimination and tip-splitting events up to the largest times simulated.Comment: 18 pages, 18 EPS figures, RevTeX twocolumn, submitted to Phys. Rev.
Stability of the monoclinic phase in the ferroelectric perovskite PbZr(1-x)TixO3
Recent structural studies of ferroelectric PbZr(1-x)TixO3 (PZT) with x= 0.48,
have revealed a new monoclinic phase in the vicinity of the morphotropic phase
boundary (MPB), previously regarded as the the boundary separating the
rhombohedral and tetragonal regions of the PZT phase diagram. In the present
paper, the stability region of all three phases has been established from high
resolution synchrotron x-ray powder diffraction measurements on a series of
highly homogeneous samples with 0.42 <=x<= 0.52. At 20K the monoclinic phase is
stable in the range 0.46 <=x<= 0.51, and this range narrows as the temperature
is increased. A first-order phase transition from tetragonal to rhombohedral
symmetry is observed only for x= 0.45. The MPB, therefore, corresponds not to
the tetragonal-rhombohedral phase boundary, but instead to the boundary between
the tetragonal and monoclinic phases for 0.46 <=x<= 0.51. This result provides
important insight into the close relationship between the monoclinic phase and
the striking piezoelectric properties of PZT; in particular, investigations of
poled samples have shown that the monoclinic distortion is the origin of the
unusually high piezoelectric response of PZT.Comment: REVTeX file, 7 figures embedde
Measurement of the B0-anti-B0-Oscillation Frequency with Inclusive Dilepton Events
The - oscillation frequency has been measured with a sample of
23 million \B\bar B pairs collected with the BABAR detector at the PEP-II
asymmetric B Factory at SLAC. In this sample, we select events in which both B
mesons decay semileptonically and use the charge of the leptons to identify the
flavor of each B meson. A simultaneous fit to the decay time difference
distributions for opposite- and same-sign dilepton events gives ps.Comment: 7 pages, 1 figure, submitted to Physical Review Letter
Strengthening mechanisms in thermomechanically processed NbTi-microalloyed steel
The effect of deformation temperature on microstructure and mechanical properties was investigated for thermomechanically processed NbTi-microalloyed steel with ferrite-pearlite microstructure. With a decrease in the finish deformation temperature at 1348 K to 1098 K (1075 °C to 825 °C) temperature range, the ambient temperature yield stress did not vary significantly, work hardening rate decreased, ultimate tensile strength decreased, and elongation to failure increased. These variations in mechanical properties were correlated to the variations in microstructural parameters (such as ferrite grain size, solid solution concentrations, precipitate number density and dislocation density). Calculations based on the measured microstructural parameters suggested the grain refinement, solid solution strengthening, precipitation strengthening, and work hardening contributed up to 32 pct, up to 48 pct, up to 25 pct, and less than 3 pct to the yield stress, respectively. With a decrease in the finish deformation temperature, both the grain size strengthening and solid solution strengthening increased, the precipitation strengthening decreased, and the work hardening contribution did not vary significantly
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