1,389 research outputs found
Growth, microstructure, and failure of crazes in glassy polymers
We report on an extensive study of craze formation in glassy polymers.
Molecular dynamics simulations of a coarse-grained bead-spring model were
employed to investigate the molecular level processes during craze nucleation,
widening, and breakdown for a wide range of temperature, polymer chain length
, entanglement length and strength of adhesive interactions between
polymer chains. Craze widening proceeds via a fibril-drawing process at
constant drawing stress. The extension ratio is determined by the entanglement
length, and the characteristic length of stretched chain segments in the
polymer craze is . In the craze, tension is mostly carried by the
covalent backbone bonds, and the force distribution develops an exponential
tail at large tensile forces. The failure mode of crazes changes from
disentanglement to scission for , and breakdown through scission
is governed by large stress fluctuations. The simulations also reveal
inconsistencies with previous theoretical models of craze widening that were
based on continuum level hydrodynamics
Evolution of displacements and strains in sheared amorphous solids
The local deformation of two-dimensional Lennard-Jones glasses under imposed
shear strain is studied via computer simulations. Both the mean squared
displacement and mean squared strain rise linearly with the length of the
strain interval over which they are measured. However, the
increase in displacement does not represent single-particle diffusion. There
are long-range spatial correlations in displacement associated with slip lines
with an amplitude of order the particle size. Strong dependence on system size
is also observed. The probability distributions of displacement and strain are
very different. For small the distribution of displacement has
a plateau followed by an exponential tail. The distribution becomes Gaussian as
increases to about .03. The strain distributions consist of
sharp central peaks associated with elastic regions, and long exponential tails
associated with plastic regions. The latter persist to the largest studied.Comment: Submitted to J. Phys. Cond. Mat. special volume for PITP Conference
on Mechanical Behavior of Glassy Materials. 16 Pages, 8 figure
Spatio-temporal distribution of nucleation events during crystal growth
We consider irreversible second-layer nucleation that occurs when two adatoms
on a terrace meet. We solve the problem analytically in one dimension for zero
and infinite step-edge barriers, and numerically for any value of the barriers
in one and two dimensions. For large barriers, the spatial distribution of
nucleation events strongly differs from , where is the
stationary adatom density in the presence of a constant flux. The probability
that nucleation occurs at time after the deposition of the second
adatom, decays for short time as a power law [] in and
logarithmically [] in ; for long time it decays
exponentially. Theories of the nucleation rate based on the assumption
that it is proportional to are shown to overestimate by a
factor proportional to the number of times an adatom diffusing on the terrace
visits an already visited lattice site.Comment: 4 pages, 3 figures; accepted for publication on PR
Point defect dynamics in bcc metals
We present an analysis of the time evolution of self-interstitial atom and
vacancy (point defect) populations in pure bcc metals under constant
irradiation flux conditions. Mean-field rate equations are developed in
parallel to a kinetic Monte Carlo (kMC) model. When only considering the
elementary processes of defect production, defect migration, recombination and
absorption at sinks, the kMC model and rate equations are shown to be
equivalent and the time evolution of the point defect populations is analyzed
using simple scaling arguments. We show that the typically large mismatch of
the rates of interstitial and vacancy migration in bcc metals can lead to a
vacancy population that grows as the square root of time. The vacancy cluster
size distribution under both irreversible and reversible attachment can be
described by a simple exponential function. We also consider the effect of
highly mobile interstitial clusters and apply the model with parameters
appropriate for vanadium and iron.Comment: to appear in Phys. Rev.
Shear yielding of amorphous glassy solids: Effect of temperature and strain rate
We study shear yielding and steady state flow of glassy materials with
molecular dynamics simulations of two standard models: amorphous polymers and
bidisperse Lennard-Jones glasses. For a fixed strain rate, the maximum shear
yield stress and the steady state flow stress in simple shear both drop
linearly with increasing temperature. The dependence on strain rate can be
described by a either a logarithm or a power-law added to a constant. In marked
contrast to predictions of traditional thermal activation models, the rate
dependence is nearly independent of temperature. The relation to more recent
models of plastic deformation and glassy rheology is discussed, and the
dynamics of particles and stress in small regions is examined in light of these
findings
Tensile Fracture of Welded Polymer Interfaces: Miscibility, Entanglements and Crazing
Large-scale molecular simulations are performed to investigate tensile
failure of polymer interfaces as a function of welding time . Changes in the
tensile stress, mode of failure and interfacial fracture energy are
correlated to changes in the interfacial entanglements as determined from
Primitive Path Analysis. Bulk polymers fail through craze formation, followed
by craze breakdown through chain scission. At small welded interfaces are
not strong enough to support craze formation and fail at small strains through
chain pullout at the interface. Once chains have formed an average of about one
entanglement across the interface, a stable craze is formed throughout the
sample. The failure stress of the craze rises with welding time and the mode of
craze breakdown changes from chain pullout to chain scission as the interface
approaches bulk strength. The interfacial fracture energy is calculated
by coupling the simulation results to a continuum fracture mechanics model. As
in experiment, increases as before saturating at the average
bulk fracture energy . As in previous simulations of shear strength,
saturation coincides with the recovery of the bulk entanglement density. Before
saturation, is proportional to the areal density of interfacial
entanglements. Immiscibiltiy limits interdiffusion and thus suppresses
entanglements at the interface. Even small degrees of immisciblity reduce
interfacial entanglements enough that failure occurs by chain pullout and
Controlling crystal symmetries in phase-field crystal models
We investigate the possibility to control the symmetry of ordered states in
phase-field crystal models by tuning nonlinear resonances. In two dimensions,
we find that a state of square symmetry as well as coexistence between squares
and hexagons can be easily obtained. In contrast, it is delicate to obtain
coexistence of squares and liquid. We develop a general method for constructing
free energy functionals that exhibit solid-liquid coexistence with desired
crystal symmetries. As an example, we develop a free energy functional for
square-liquid coexistence in two dimensions. A systematic analysis for
determining the parameters of the necessary nonlinear terms is provided. The
implications of our findings for simulations of materials with simple cubic
symmetry are discussed.Comment: 19 pages, 6 figure
Natural Hazards in a Changing World: Methods for Analyzing Trends and Non-Linear Changes
Estimating the frequency and magnitude of natural hazards largely hinges on stationary models, which do not account for changes in the climatological, hydrological, and geophysical baseline conditions. Using five diverse case studies encompassing various natural hazard types, we present advanced statistical and machine learning methods to analyze and model transient states from long-term inventory data. A novel storminess metric reveals increasing European winter windstorm severity from 1950 to 2010. Non-stationary extreme value models quantify trends, seasonal shifts, and regional differences in extreme precipitation for Germany between 1941 and 2021. Utilizing quantile sampling and empirical mode decomposition on 148 years of daily weather and discharge data in the European Alps, we assess the impacts of changing snow cover, precipitation, and anthropogenic river network modifications on river runoff. Moreover, a probabilistic framework estimates return periods of glacier lake outburst floods in the Himalayas, demonstrating large differences in 100-year flood levels. Utilizing a Bayesian change point algorithm, we track the onset of increased seismicity in the southern central United States and find correlation with wastewater injections into deep wells. In conclusion, data science reveals transient states for very different natural hazard types, characterized by diverse forms of change, ranging from gradual trends to sudden change points and from altered seasonality to overall intensity variations. In synergy with the physical understanding of Earth science, we gain important new insights into the dynamics of the studied hazards and their possible mechanisms
Irreversible nucleation in molecular beam epitaxy: From theory to experiments
Recently, the nucleation rate on top of a terrace during the irreversible
growth of a crystal surface by MBE has been determined exactly. In this paper
we go beyond the standard model usually employed to study the nucleation
process, and we analyze the qualitative and quantitative consequences of two
important additional physical ingredients: the nonuniformity of the
Ehrlich-Schwoebel barrier at the step-edge, because of the existence of kinks,
and the steering effects, due to the interaction between the atoms of the flux
and the substrate. We apply our results to typical experiments of second layer
nucleation.Comment: 11 pages. Table I corrected and one appendix added. To be published
in Phys. Rev. B (scheduled issue: 15 February 2003
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