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.