We study the coherent propagation and incoherent diffusion of in-plane elastic waves in a two dimensional continuum populated by many, randomly placed and oriented, edge dislocations. Because of the Peierls-Nabarro force the dislocations can oscillate around an equilibrium position with frequency $ω_0$. The coupling between waves and dislocations is given by the Peach-Koehler force. This leads to a wave equation with an inhomogeneous term that involves a differential operator. In the coherent case, a Dyson equation for a mass operator is set up and solved to all orders in perturbation theory in independent scattering approximation (ISA). As a result, a complex index of refraction is obtained, from which an effectve wave velocity and attenuation can be read off, for both longitudinal and transverse waves. In the incoherent case a Bethe-Salpeter equation is set up, and solved to leading order in perturbation theory in the limit of low frequency and wave number. A diffusion equation is obtained and the (frequency-dependent) diffusion coefficient is explicitly calculated. It reduces to the value obtained with energy transfer arguments at low frequency. An important intermediate step is the obtention of a Ward-Takahashi identity (WTI) for a wave equation that involves a differential operator, which is shown to be compatible with the ISA.
Hydrogen arranges at dislocations in palladium to form nanoscale hydrides, changing the vibrational spectra. An ab initio hydrogen potential energy model versus Pd neighbor distances allows us to predict the vibrational excitations for H from absolute zero up to room temperature adjacent to a partial dislocation and with strain. Using the equilibrium distribution of hydrogen with temperature, we predict excitation spectra to explain new incoherent inelastic neutron-scattering measurements. At 0K, dislocation cores trap H to form nanometer-sized hydrides, while increased temperature dissolves t…
Non-singular dislocation continuum theories are studied. A comparison between Peierls-Nabarro dislocations and straight dislocations in strain gradient elasticity is given. The non-singular displacement fields, non-singular stresses, plastic distortions and dislocation core shapes are analyzed and compared for the two models. The main conclusion of this study is that due to their characteristic properties, the non-singular displacement fields, non-singular stresses and dislocation core shape of screw and edge dislocations obtained in the framework of strain gradient elasticity are more realist…
The present work provides fundamental quantities in generalized elasticity and dislocation theory of quasicrystals. In a clear and straightforward manner, the three-dimensional Green tensor of generalized elasticity theory and the extended displacement vector for an arbitrary extended force are derived. Next, in the framework of dislocation theory of quasicrystals, the solutions of the field equations for the extended displacement vector and the extended elastic distortion tensor are given; that is the generalized Burgers equation for arbitrary sources and the generalized Mura-Willis formula, …
We describe propagation of torsional elastic waves in cylindrical waveguide with wedge dislocation in the framework of geometric theory of defects. The defect changes the dispersion relation. For positive deficit angles, it increases the phase velocity, and decreases the group velocity of the wave.
We derive an expression of the core traction contribution to the dislocation elastic energy within linear anisotropic elasticity theory using the sextic formalism. With this contribution, the elastic energy is a state variable consistent with the work of the Peach-Koehler forces. This contribution needs also to be considered when extracting from atomic simulations core energies. The core energies thus obtained are real intrinsic dislocation properties: they do not depend on the presence and position of other defects. This is illustrated by calculating core energies of edge dislocation in bcc i…
In quasicrystals, there are not only conventional, but also phason displacement fields and associated Burgers vectors. We have calculated approximate solutions for the elastic fields induced by two-, three- and fivefold straight screw- and edge-dislocations in infinite icosahedral quasicrystals by means of a generalized perturbation method. Starting from the solution for elastic isotropy in phonon and phason spaces, corrections of higher order reflect the two-, three- and fivefold symmetry of the elastic fields surrounding screw dislocations. The fields of special edge dislocations display cha…
In this paper we consider and compare special classes of static theories of gradient elasticity, nonlocal elasticity, gradient micropolar elasticity and nonlocal micropolar elasticity with only one gradient coefficient. Equilibrium equations are discussed. The relationship between the gradient theory and the nonlocal theory is discussed for elasticity as well as for micropolar elasticity. Nonsingular solutions for the elastic fields of screw and edge dislocations are given. Both the elastic deformation (distortion, strain, bend-twist) and the force and couple stress tensors do not possess any …
A novel explanation of the quasielastic release phenomenon in shock compressed aluminum is presented. A dislocation-based model, taking into account dislocation substructures and evolution, is applied to simulate the elastic plastic response of both single crystal and poly crystalline aluminum. The calculated results are in good agreement with experimental results from not only the velocity profiles but also the shear strength and dislocation density, which demonstrates the accuracy of our simulations. Simulated results indicate that dislocation immobilization during dynamic deformation result…
Plastic deformation is mediated by the creation and movement of dislocations, and at high stress the latter is dominated by dislocation drag from phonon wind. By simulating a 1-D shock impact problem we analyze the importance of accurately modeling dislocation drag and dislocation density evolution in the high stress regime. Dislocation drag is modeled according to a first-principles derivation as a function of stress and dislocation character, and its temperature and density dependence are approximated to the extent currently known. Much less is known about dislocation density evolution, lead…
In this study, we use discrete dislocation dynamics (DDD) simulation to investigate the effect of heterogeneous dislocation density on the transition between quasi-elastic deformation and plastic flow in face-centered cubic single crystals. By analyzing the stress-strain curves of samples with an initial, axial dislocation density gradient, we arrive at the following conclusions: (i) in the regime of quasi-elastic deformation before the onset of plastic flow, the effective elastic modulus of the simulated samples falls significantly below the value for a dislocation-free crystal. This modulus …
A novel analysis of homogeneous nucleation of dislocations in sheared two-dimensional crystals described by periodized discrete elasticity models is presented. When the crystal is sheared beyond a critical strain $F=F_{c}$, the strained dislocation-free state becomes unstable via a subcritical pitchfork bifurcation. Selecting a fixed final applied strain $F_{f}>F_{c}$, different simultaneously stable stationary configurations containing two or four edge dislocations may be reached by setting $F=F_{f}t/t_{r}$ during different time intervals $t_{r}$. At a characteristic time after $t_{r}$, one o…
Synthetic driving force molecular dynamics simulations were utilized to survey grain boundary mobility in three classes of incoherent Σ3 twin boundaries: <112>, <110>, and <111> tilt boundaries. These boundaries are faceted on low energy planes, and step flow boundary motion occurs by glide of the triplets of partial dislocations that comprise the mobile facets. Systematic trends with inclination angle are identified and characterized. Observations of thermally activated, anti-thermal, and athermal motion are explained in terms of the orientation of the Shockley partial dislocations along clos…
The interaction between vacancies and edge dislocations in face centered cubic metals (Al, Au, Cu, Ni) is studied at different length scales. Using empirical potentials and static relaxation, atomic simulations give us a precise description of this interaction, mostly in the case when the separation distance between both defects is small. At larger distances, elasticity theory can be used to predict this interaction. From the comparison between both approaches we obtain the minimal separation distance where elasticity applies and we estimate the degree of refinement required in the calculation…
We investigate the nonuniform motion of a straight screw dislocation in infinite media in the framework of the translational gauge theory of dislocations. The equations of motion are derived for an arbitrary moving screw dislocation. The fields of the elastic velocity, elastic distortion, dislocation density and dislocation current surrounding the arbitrarily moving screw dislocation are derived explicitely in the form of integral representations. We calculate the radiation fields and the fields depending on the dislocation velocities.
We study the excitation of harmonic waves in thin elastic samples by a single dislocation in arbitrary motion. We consider both screw and edge dislocations that move perpendicularly to the surfaces of the layer. In Fourier space the displacement velocity and dynamic stress fields generated by the motion of the dislocations are factored as the product of two terms: one depends on the motion of the dislocation only, while the other is independent of it, and represents the medium's response. The latter term exhibits poles at frequencies that satisfy the dispersion relation of the harmonic modes o…
The cores of edge dislocations, edge dislocation dipoles and edge dislocation loops in planar graphene have been studied by means of periodized discrete elasticity models. To build these models, we have found a way to discretize linear elasticity on a planar hexagonal lattice using combinations of difference operators that do not involve symmetrically all the neighbors of an atom. At zero temperature, dynamically stable cores of edge dislocations may be heptagon-pentagon pairs (glide dislocations) or octagons (shuffle dislocations) depending on the choice of initial configuration. Possible cor…
The aim of this paper is to study the elastic stress and strain fields of dislocations and disclinations in the framework of Mindlin's gradient elasticity. We consider simple but rigorous versions of Mindlin's first gradient elasticity with one material length (gradient coefficient). Using the stress function method, we find modified stress functions for all six types of Volterra defects (dislocations and disclinations) situated in an isotropic and infinitely extended medium. By means of these stress functions, we obtain exact analytical solutions for the stress and strain fields of dislocatio…
Ab initio calculations in bcc iron show that a <111> screw dislocation induces a short-range dilatation field in addition to the Volterra elastic field. This core field is modeled in anisotropic elastic theory using force dipoles. The elastic modeling thus better reproduces the atom displacements observed in ab initio calculations. Including this core field in the computation of the elastic energy allows deriving a core energy which converges faster with the cell size, thus leading to a result which does not depend on the geometry of the dislocation array used for the simulation.
The stress fields of dislocations predicted by classical elasticity are known to be unrealistically large approaching the dislocation core, due to the singular nature of the theory. While in many cases this is remedied with the approximation of an effective core radius, inside which ad hoc regularizations are implemented, such approximations lead to a compromise in the accuracy of the calculations. In this work, an anisotropic non-singular elastic representation of dislocation fields is developed to accurately represent the near-core stresses of dislocations in $α$-iron. The regularized stress…
We consider dislocations in the framework of Eringen's nonlocal elasticity. The fundamental field equations of nonlocal elasticity are presented. Using these equations, the nonlocal force stresses of a straight screw and a straight edge dislocation are given. By the help of these nonlocal stresses, we are able to calculate the interaction forces between dislocations (Peach-Koehler forces). All classical singularities of the Peach-Koehler forces are eliminated. The extremum values of the forces are found near the dislocation line.
The coherent propagation of elastic waves in a solid filled with a random distribution of pinned dislocation segments is studied to all orders in perturbation theory. It is shown that, within the independent scattering approximation, the perturbation series that generates the mass operator is a geometric series that can thus be formally summed. A divergent quantity is shown to be renormalizable to zero at low frequencies. At higher frequencies said quantity can be expressed in terms of a cut-off with dimensions of length, related to the dislocation length, and physical quantities can be comput…
The common practice of ignoring the elastic strain gradient in measurements of geometrically necessary dislocation (GND) density is critically examined. It is concluded that the practice may result in substantial errors. Our analysis points to the importance of spatial variations of the elastic strain field in relation to its magnitude in inferring estimates of dislocation density from measurements.
We report on spin polarization reduction by incoherent tunneling in realistic single crystal Co2FeAl/MgO/Co50Fe50 magnetic tunnel junctions (MTJ) compared to reference Fe/MgO/Fe. A large density of misfit dislocations in the Heusler based MTJs has been insured by a thick MgO barrier and its 3.8% lattice mismatch with the Co2FeAl electrode. Our analysis implicates a correlated structural-transport approach. The crystallographic coherence, in the real space, is investigated using High Resolution Transmission Electron Microscopy phase analysis. The electronic transport experiments in variable tem…
We simulate the dislocation core structure in bcc iron using the modified Molecular Static method. A feature of this method is the application of an iterative procedure in which the atomic structure in the vicinity of the defect and the constants that determine the displacements of atoms immersed in the elastic continuum are calculated in a self-consistent manner. Following the mentioned approach, we develop a model for calculating the atomic structure of edge dislocations, taking into account the anisotropy of the elastic medium surrounding the main calculation cell. Anisotropy is taken into …
We study the kinetics of the redistribution of impurity atoms in the elastic fields of dislocations by computer simulation methods. A work consists of several stages. The first is the simulation of a dislocation core structure with a Burgers vector along [100] direction by using the modified molecular static method. The second is obtaining the coefficients that determine the influence of the components of the strain tensor on the diagonal elements of the matrix of diffusion coefficients and in the equations for fluxes of carbon atoms in bcc iron. The third stage is associated with modeling the…
We study the diffusion of anti-plane elastic waves in a two dimensional continuum by many, randomly placed, screw dislocations. Building on a previously developed theory for coherent propagation of such waves, the incoherent behavior is characterized by way of a Bethe Salpeter (BS) equation. A Ward-Takahashi identity (WTI) is demonstrated and the BS equation is solved, as an eigenvalue problem, for long wavelengths and low frequencies. A diffusion equation results and the diffusion coefficient $D$ is calculated. The result has the expected form $D = v^* l /2$, where $l$, the mean free path, is…
The dislocation core is an important region as it controls many important properties of materials. Elasticity breaks down in the core and the stress, force, and energy diverge at the dislocation line. We consider three commonest methods employed in Discrete Dislocation Dynamics (DDD) simulations to eliminate these singularities: (1) considering a cutoff parameter, (2) spreading the Burgers vector (CAWB theory), and (3) using gradient elasticity. Each of these methods includes an extra length parameter to regularize the elastic fields. In this article, we show that these regularization paramete…
Using _in situ_ transmission electron microscopy (TEM), we have observed nanometre scale dislocation loops formed when an ultra-high-purity tungsten foil is irradiated with a very low fluence of self-ions. Analysis of the TEM images has revealed the largest loops to be predominantly of prismatic 1/2<111> type and of vacancy character. The formation of such dislocation loops is surprising since isolated loops are expected to be highly mobile, and should escape from the foil. In this work we show that the observed size and number density of loops can be explained by the fact that the loops are _…
Dislocations in a material will, when present in enough numbers, change the speed of propagation of elastic waves. Consequently, two material samples, differing only in dislocation density, will have different elastic constants, a quantity that can be measured using Resonant Ultrasound Spectroscopy. Measurements of this effect on aluminum samples are reported. They compare well with the predictions of the theory.
The effect of interstitial hydrogen on the elastic properties of $α$-iron is investigated using \textit{ab initio} density functional theory. We find that while the overall strength properties are reduced by H, the effects are mainly due to the resulting local volume expansion. We use these concentration-dependent elastic moduli to model the effects of homogeneous strain fields on H solubility and make extrapolations to H-solubility in the spatially-varying strain fields of realistic dislocations. We find that H is strongly trapped by dislocations of both the edge and screw variety, leading to…
Integral expressions are determined for the elastic displacement and stress fields due to stationary or moving dislocation loops in three dimensional, not necessarily isotropic, finite samples. A line integral representation is found for the stress field, thus satisfying the expectation that stresses should depend on the location of the dislocation loop, but not on the location of surfaces bounded by such loops that are devoid of physical significance. In the stationary case the line integral representation involves a ``vector potential'' that depends on the specific geometry of the sample, th…
The elastic energy functional of a system of discrete dislocation lines is well known from dislocation theory. In this paper we demonstrate how the discrete functional can be used to systematically derive approximations which express the elastic energy in terms of dislocation density-like variables which average over the discrete dislocation configurations and represent the dislocation system on scales above the spacing of the individual dislocation lines. We study the simple case of two-dimensional systems of straight dislocation lines before we proceed to derive energy functionals for system…
Elastic theory of ring-(or cylinder-)shaped crystals is constructed and the generation of edge dislocations due to geometrical frustration caused by the bending is studied. The analogy to superconducting (or superfluid) vortex state is pointed out and the phase diagram of the ring-crystal, which depends on radius and thickness, is discussed.
We develop a non-singular theory of three-dimensional dislocation loops in a particular version of Mindlin's anisotropic gradient elasticity with up to six length scale parameters. The theory is systematically developed as a generalization of the classical anisotropic theory in the framework of linearized incompatible elasticity. The non-singular version of all key equations of anisotropic dislocation theory are derived as line integrals, including the Burgers displacement equation with isolated solid angle, the Peach-Koehler stress equation, the Mura-Willis equation for the elastic distortion…
Carbon nanofibers (NFs) have been envisioned with broad promising applications, such as nanoscale actuators and energy storage medium. This work reports for the first-time super-elastic tensile characteristics of NFs constructed from a screw dislocation of carbon nanocones (NF-S). The NF-S exhibits three distinct elastic deformation stages under tensile, including an initial homogeneous deformation, delamination, and further stretch of covalent bonds. The delamination process endows the NF-S extraordinary tensile deformation capability, which is not accessible from its counterpart with a norma…
A two-dimensional (2D) dislocation continuum theory is being introduced. The present theory adds elastic rotation, dislocation density, and background stress to the classical energy density of elasticity. This theory contains four material moduli. Two characteristic length scales are defined in terms of the four material moduli. Non-singular solutions of the stresses and elastic distortions of an edge dislocation are calculated. It has been pointed out that the elastic strain agrees well with experimental data found recently for an edge dislocation in graphene.
The purpose of this paper is the fundamental theory of the non-uniform motion of dislocations in two and three space-dimensions. We investigate the non-uniform motion of an arbitrary distribution of dislocations, a dislocation loop and straight dislocations in infinite media using the theory of incompatible elastodynamics. The equations of motion are derived for non-uniformly moving dislocations. The retarded elastic fields produced by a distribution of dislocations and the retarded dislocation tensor potentials are determined. New fundamental key-formulae for the dynamics of dislocations are …
The propagation of incoherent elastic energy in a three-dimensional solid due to the scattering by many, randomly placed and oriented, pinned dislocation segments, is considered in a continuum mechanics framework. The scattering mechanism is that of an elastic string of length L that re-radiates as a response to an incoming wave. The scatterers are thus not static but have their own dynamics. A Bethe-Salpeter (BS) equation is established, and a Ward-Takahashi Identity (WTI) is demonstrated. The BS equation is written as a spectral problem that, using the WTI, is solved in the diffusive limit. …
We treat the problem of diffusion of solute atoms around screw dislocations. In particular, we express and solve the diffusion equation, in radial symmetry, in an elastic field of a screw dislocation subject to the flux conservation boundary condition at the interface of a new phase. We consider an incoherent second-phase precipitate growing under the action of the stress field of a screw dislocation. The second-phase growth rate as a function of the supersaturation and a strain energy parameter is evaluated in spatial dimensions d=2 and d=3. Our calculations show that an increase in the ampli…
In an attempt to bridge the gap between atomistic and continuum plasticity simulations of hydrogen in iron, we present three dimensional discrete dislocation plasticity simulations incorporating the hydrogen elastic stress and a hydrogen dependent dislocation mobility law. The hydrogen induced stress is incorporated following the formulation derived by Gu and El-Awady (2018) which here we extend to a finite boundary value problem, a microcantilever beam, via the superposition principle. The hydrogen dependent mobility law is based on first principle calculations by Katzarov et al. (2017) and w…
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 co…
In this Paper we analyze a model proposed recently with the purpose of studying the effects of rotation on the interaction of a point charge with a uniform magnetic field in an elastic medium with a spiral dislocation. In particular we focus on the approximation proposed by the authors that consists of changing the left boundary condition in order to obtain analytical results. We show that this approximation leads to quantitative and qualitative errors, the most relevant one being a wrong prediction of the level spacing.
We previously observed that an intrinsic staking fault shrunk through a glide of a Shockley partial dislocation terminating its lower end in a hard-sphere crystal under gravity coherently grown in <001> by Monte Carlo simulations [Mori et al., Molec. Phys. 105, 1377 (2007)]; it was an answer to a one-decade long standing question why the stacking disorder in colloidal crystals reduced under gravity [Zhu et al., Nature 387, 883 (1997)]. Here, we present an elastic energy calculation; in addition to the self-energy of the partial dislocation [Mori et al., Prog. Theor. Phys. Suppl. 178, 33 (2009)…
In dislocation-free martensites the components of the elastic strain tensor are constrained by the Saint-Venant compatibility condition which guarantees continuity of the body during external loading. However, in dislocated materials the plastic part of the distortion tensor introduces a displacement mismatch that is removed by elastic relaxation. The elastic strains are then no longer compatible in the sense of the Saint-Venant law and the ensuing incompatibility tensor is shown to be proportional to the gradients of the Nye dislocation density tensor. We demonstrate that the presence of this…
We demonstrate that the straightforward application of the Nudged Elastic Band (NEB) method does not determine the correct Peierls barrier of 1/2<111> screw dislocations in BCC metals. Although this method guarantees that the states (images) of the system are distributed uniformly along the minimum energy path, it does not imply that the dislocation positions are distributed uniformly along this path. In fact, clustering of dislocation positions near potential minima occurs which leads to an overestimate of both the slope of the Peierls barrier and the Peierls stress. We propose a modification…
The anharmonic interaction and scattering of phonons by a moving dislocation, the photon wind, imparts a drag force $v B(v, T, ρ)$ on the dislocation. In early studies the drag coefficient $B$ was computed and experimentally determined only for dislocation velocities $v$ much less than transverse sound speed, $c_t$. In this paper we derive analytic expressions for the velocity dependence of $B$ up to $c_t$ in terms of the third-order continuum elastic constants of an isotropic crystal, in the continuum Debye approximation, valid for dislocation velocities approaching the sound speed. In so doi…
A phase field model of a crystalline material at the mesoscale is introduced to develop the necessary theoretical framework to study plastic flow due to dislocation motion. We first obtain the elastic stress from the phase field free energy and show that it obeys the stress strain relation of linear elasticity. Dislocations in a two dimensional hexagonal lattice are shown to be composite topological defects in the amplitude expansion of the phase field, with topological charges given by the Burgers vector. This allows us to introduce a formal relation between dislocation velocity and the evolu…
Plastic deformation of crystals is a physical phenomenon, which has immensely driven the development of human civilisation since the onset of the Chalcolithic period. This process is primarily governed by the motion of line defects, called dislocations. Each dislocation traps a quantum of plastic deformation expressible in terms of its Burgers vector[1,2]. Theorising the mechanisms of dislocation motion at the atomistic scales of length and time remains a challenging task on account of the extreme complexities associated with the dynamics. We present a new concept of modelling a moving disloca…
By means of linear theory of elastoplasticity, solutions are given for screw and edge dislocations situated in an isotropic solid. The force stresses, strain fields, displacements, distortions, dislocation densities and moment stresses are calculated. The force stresses, strain fields, displacements and distortions are devoid of singularities predicted by the classical elasticity. Using the so-called stress function method we found modified stress functions of screw and edge dislocations.
It has been shown in experiments that self-climb of prismatic dislocation loops by pipe diffusion plays important roles in their dynamical behaviors, e.g., coarsening of prismatic loops upon annealing, as well as the physical and mechanical properties of materials with irradiation. In this paper, we show that this dislocation dynamics self-climb formulation that we derived in Ref. [1] is able to quantitatively describe the properties of self-climb of prismatic loops that were observed in experiments and atomistic simulations. This dislocation dynamics formulation applies to self-climb by pipe …
The dynamic generalization of the Peierls-Nabarro equation for dislocations cores in an isotropic elastic medium is derived for screw, and edge dislocations of the `glide' and `climb' type, by means of Mura's eigenstrains method. These equations are of the integro-differential type and feature a non-local kernel in space and time. The equation for the screw differs by an instantaneous term from a previous attempt by Eshelby. Those for both types of edges involve in addition an unusual convolution with the second spatial derivative of the displacement jump. As a check, it is shown that these eq…
We investigate the depinning transition occurring in dislocation assemblies. In particular, we consider the cases of regularly spaced pileups and low angle grain boundaries interacting with a disordered stress landscape provided by solute atoms, or by other immobile dislocations present in non-active slip systems. Using linear elasticity, we compute the stress originated by small deformations of these assemblies and the corresponding energy cost in two and three dimensions. Contrary to the case of isolated dislocation lines, which are usually approximated as elastic strings with an effective l…
In dislocation dynamics (DD) simulations, the most computationally intensive step is the evaluation of the elastic interaction forces among dislocation ensembles. Because the pair-wise interaction between dislocations is long-range, this force calculation step can be significantly accelerated by the fast multipole method (FMM). We implemented and compared four different methods in isotropic and anisotropic elastic media: one based on the Taylor series expansion (Taylor FMM), one based on the spherical harmonics expansion (Spherical FMM), one kernel-independent method based on the Chebyshev int…
