1,200 research outputs found
Modelling two-dimensional Crystals with Defects under Stress: Superelongation of Carbon Nanotubes at high Temperatures
We calculate analytically the phase diagram of a two-dimensional square
crystal and its wrapped version with defects under external homogeneous stress
as a function of temperature using a simple elastic lattice model that allows
for defect formation. The temperature dependence turns out to be very weak. The
results are relevant for recent stress experiments on carbon nanotubes. Under
increasing stress, we find a crossover regime which we identify with a cracking
transition that is almost independent of temperature. Furthermore, we find an
almost stress-independent melting point. In addition, we derive an enhanced
ductility with relative strains before cracking between 200-400%, in agreement
with carbon nanotube experiments. The specific values depend on the Poisson
ratio and the angle between the external force and the crystal axes. We give
arguments that the results for carbon nanotubes are not much different to the
wrapped square crystal.Comment: 12 pages, 6 eps figures, section VI added discussing the
modifications of our model when applied to tube
Ab initio parametrised model of strain-dependent solubility of H in alpha-iron
The calculated effects of interstitial hydrogen on the elastic properties of
alpha-iron from our earlier work are used to describe the H interactions with
homogeneous strain fields using ab initio methods. In particular we calculate
the H solublility in Fe subject to hydrostatic, uniaxial, and shear strain. For
comparison, these interactions are parametrised successfully using a simple
model with parameters entirely derived from ab initio methods. The results are
used to predict the solubility of H in spatially-varying elastic strain fields,
representative of realistic dislocations outside their core. We find a strong
directional dependence of the H-dislocation interaction, leading to strong
attraction of H by the axial strain components of edge dislocations and by
screw dislocations oriented along the critical slip direction. We
further find a H concentration enhancement around dislocation cores, consistent
with experimental observations.Comment: part 2/2 from splitting of 1009.3784 (first part was 1102.0187),
minor changes from previous version
Ground state of a large number of particles on a frozen topography
Problems consisting in finding the ground state of particles interacting with
a given potential constrained to move on a particular geometry are surprisingly
difficult. Explicit solutions have been found for small numbers of particles by
the use of numerical methods in some particular cases such as particles on a
sphere and to a much lesser extent on a torus. In this paper we propose a
general solution to the problem in the opposite limit of a very large number of
particles M by expressing the energy as an expansion in M whose coefficients
can be minimized by a geometrical ansatz. The solution is remarkably universal
with respect to the geometry and the interaction potential. Explicit solutions
for the sphere and the torus are provided. The paper concludes with several
predictions that could be verified by further theoretical or numerical work.Comment: 9 pages, 9 figures, LaTeX fil
Elastic Instability Triggered Pattern Formation
Recent experiments have exploited elastic instabilities in membranes to
create complex patterns. However, the rational design of such structures poses
many challenges, as they are products of nonlinear elastic behavior. We pose a
simple model for determining the orientational order of such patterns using
only linear elasticity theory which correctly predicts the outcomes of several
experiments. Each element of the pattern is modeled by a "dislocation dipole"
located at a point on a lattice, which then interacts elastically with all
other dipoles in the system. We explicitly consider a membrane with a square
lattice of circular holes under uniform compression and examine the changes in
morphology as it is allowed to relax in a specified direction.Comment: 15 pages, 7 figures, the full catastroph
Mesoscopic Analysis of Structure and Strength of Dislocation Junctions in FCC Metals
We develop a finite element based dislocation dynamics model to simulate the
structure and strength of dislocation junctions in FCC crystals. The model is
based on anisotropic elasticity theory supplemented by the explicit inclusion
of the separation of perfect dislocations into partial dislocations bounding a
stacking fault. We demonstrate that the model reproduces in precise detail the
structure of the Lomer-Cottrell lock already obtained from atomistic
simulations. In light of this success, we also examine the strength of
junctions culminating in a stress-strength diagram which is the locus of points
in stress space corresponding to dissolution of the junction.Comment: 9 Pages + 4 Figure
Void Growth in BCC Metals Simulated with Molecular Dynamics using the Finnis-Sinclair Potential
The process of fracture in ductile metals involves the nucleation, growth,
and linking of voids. This process takes place both at the low rates involved
in typical engineering applications and at the high rates associated with
dynamic fracture processes such as spallation. Here we study the growth of a
void in a single crystal at high rates using molecular dynamics (MD) based on
Finnis-Sinclair interatomic potentials for the body-centred cubic (bcc) metals
V, Nb, Mo, Ta, and W. The use of the Finnis-Sinclair potential enables the
study of plasticity associated with void growth at the atomic level at room
temperature and strain rates from 10^9/s down to 10^6/s and systems as large as
128 million atoms. The atomistic systems are observed to undergo a transition
from twinning at the higher end of this range to dislocation flow at the lower
end. We analyze the simulations for the specific mechanisms of plasticity
associated with void growth as dislocation loops are punched out to accommodate
the growing void. We also analyse the process of nucleation and growth of voids
in simulations of nanocrystalline Ta expanding at different strain rates. We
comment on differences in the plasticity associated with void growth in the bcc
metals compared to earlier studies in face-centred cubic (fcc) metals.Comment: 24 pages, 12 figure
Crystalline Order on a Sphere and the Generalized Thomson Problem
We attack generalized Thomson problems with a continuum formalism which
exploits a universal long range interaction between defects depending on the
Young modulus of the underlying lattice. Our predictions for the ground state
energy agree with simulations of long range power law interactions of the form
1/r^{gamma} (0 < gamma < 2) to four significant digits. The regime of grain
boundaries is studied in the context of tilted crystalline order and the
generality of our approach is illustrated with new results for square tilings
on the sphere.Comment: 4 pages, 5 eps figures Fig. 2 revised, improved Fig. 3, reference
typo fixe
Statistical approach to dislocation dynamics: From dislocation correlations to a multiple-slip continuum plasticity theory
Due to recent successes of a statistical-based nonlocal continuum crystal
plasticity theory for single-glide in explaining various aspects such as
dislocation patterning and size-dependent plasticity, several attempts have
been made to extend the theory to describe crystals with multiple slip systems
using ad-hoc assumptions. We present here a mesoscale continuum theory of
plasticity for multiple slip systems of parallel edge dislocations. We begin by
constructing the Bogolyubov-Born-Green-Yvon-Kirkwood (BBGYK) integral equations
relating different orders of dislocation correlation functions in a grand
canonical ensemble. Approximate pair correlation functions are obtained for
single-slip systems with two types of dislocations and, subsequently, for
general multiple-slip systems of both charges. The effect of the correlations
manifests itself in the form of an entropic force in addition to the external
stress and the self-consistent internal stress. Comparisons with a previous
multiple-slip theory based on phenomenological considerations shall be
discussed.Comment: 12 pages, 3 figure
Discrete models of dislocations and their motion in cubic crystals
A discrete model describing defects in crystal lattices and having the
standard linear anisotropic elasticity as its continuum limit is proposed. The
main ingredients entering the model are the elastic stiffness constants of the
material and a dimensionless periodic function that restores the translation
invariance of the crystal and influences the Peierls stress. Explicit
expressions are given for crystals with cubic symmetry: sc, fcc and bcc.
Numerical simulations of this model with conservative or damped dynamics
illustrate static and moving edge and screw dislocations and describe their
cores and profiles. Dislocation loops and dipoles are also numerically
observed. Cracks can be created and propagated by applying a sufficient load to
a dipole formed by two edge dislocations.Comment: 23 pages, 15 figures, to appear in Phys. Rev.
On the incompatibility of strains and its application to mesoscopic studies of plasticity
Structural transitions are invariably affected by lattice distortions. If the
body is to remain crack-free, the strain field cannot be arbitrary but has to
satisfy the Saint-Venant compatibility constraint. Equivalently, an
incompatibility constraint consistent with the actual dislocation network has
to be satisfied in media with dislocations. This constraint can be incorporated
into strain-based free energy functionals to study the influence of
dislocations on phase stability. We provide a systematic analysis of this
constraint in three dimensions and show how three incompatibility equations
accommodate an arbitrary dislocation density. This approach allows the internal
stress field to be calculated for an anisotropic material with spatially
inhomogeneous microstructure and distribution of dislocations by minimizing the
free energy. This is illustrated by calculating the stress field of an edge
dislocation and comparing it with that of an edge dislocation in an infinite
isotropic medium. We outline how this procedure can be utilized to study the
interaction of plasticity with polarization and magnetization.Comment: 6 pages, 2 figures; will appear in Phys. Rev.
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