Related papers: Screw dislocations in BCC transition metals: from …
Theory of low temperature kinetic phenomena in metals without inversion center is developed. Kinetic properties of a metal without inversion center are described by four kinetic equations for the diagonal (intra-band) and the off-diagonal…
Uncertainties in the high-dimensional space of material parameters pose challenges for the predictive modeling of bcc single crystals, especially under extreme loading conditions. In this work, we identify the key physical assumptions and…
In this paper we discuss the effect of a non-constant dislocation drag coefficient on the very high strain rate regime within an analytic model describing mobile-immobile dislocation intersections applicable to polycrystals. Based on…
Typically, the plastic yield stress of a sample is determined from a stress-strain curve by defining a yield strain and reading off the stress required to attain it. However, it is not a priori clear that yield strengths of microscale…
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…
Because of the enormous range of time and space scales involved in dislocation dynamics, plastic modeling at macroscale requires a continuous formulation. In this paper, we present a rigorous formulation of the transition between the…
We present a thermodynamic description of crystal plasticity. Our formulation is based on the Langer-Bouchbinder-Lookman thermodynamic dislocation theory (TDT), which asserts the fundamental importance of an effective temperature that…
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…
A novel semidiscrete Peierls-Nabarro model is introduced which can be used to study dislocation spreading at more than one slip planes, such as dislocation cross-slip and junctions. The strength of the model, when combined with ab initio…
We report on thermal transport properties of wurtzite GaN in the presence of dislocations, by using molecular dynamics simulations. A variety of isolated dislocations in a nanowire configuration were analyzed and found to reduce…
Movement of edge (line) dislocations in FCC steel 310S is shown to depend on the size on nanoscale structures, based on modeling withing molecular dynamics (MD). The effect is attributed to time (and size) dependencies of pressure…
Refractory body-centered cubic (BCC) metals and alloys are of extraordinary importance in modern technological and structural applications. However, their wider adoption in science and technology is severely restricted by low-temperature…
The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…
The structured deformation theory is used within the thermodynamics of irreversible processes framework in order to build a damage model relevant for quasi-brittle materials. The cracks are supposed smeared in the body and their shape is…
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…
The Peierls stress of the a/2<110> screw dislocation belonging to the shuffle set is calculated for silicon using density functional theory. We have checked the effect of boundary conditions by using two models, the supercell method where…
We consider the problem of estimating a temperature-dependent thermal conductivity model (curve) from temperature measurements. We apply a Bayesian estimation approach that takes into account measurement errors and limited prior information…
The present paper studies non-uniform plastic deformations of crystals undergoing anti-plane constrained shear. The asymptotically exact energy density of crystals containing a moderately large density of excess dislocations is found by the…
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…
We conduct dislocation dynamics (DD) simulations of Fe periodic single crystals under tensile load at several high strain rates and temperatures. The simulations are enabled by the recent development of temperature-dependent dislocation…