Related papers: First-Principles Study on the Mobility of Screw Di…
In this paper we introduce Peierls-Nabarro type models for edge dislocations at semi-coherent interfaces between two heterogeneous crystals, and prove the optimality of uniformly distributed edge dislocations. Specifically, we show that the…
We study the dynamical response of a diatomic periodic chain of rotors coupled by springs, whose unit cell breaks spatial inversion symmetry. In the continuum description, we derive a nonlinear field theory which admits topological kinks…
The high lattice mismatched SiC/Si(001) interface was investigated by means of combined classical and ab initio molecular dynamics. Among the several configurations analyzed, a dislocation network pinned at the interface was found to be the…
Dislocations, line defects in crystalline materials, play an essential role in the mechanical[1,2], electrical[3], optical[4], thermal[5], and phase transition[6] properties of these materials. Dislocation motion, an important mechanism…
The validity of the structure-property relationships governing the deformation behavior of bcc metals was brought into question with recent {\it ab initio} density functional studies of isolated screw dislocations in Mo and Ta. These…
We present a variational framework for studying screw dislocations subject to antiplane shear. Using a classical model developed by Cermelli and Gurtin, methods of Calculus of Variations are exploited to prove existence of solutions, and to…
Using first principles, classical potentials, and elasticity theory, we investigated the structure of a semiconductor/semiconductor interface with a high lattice mismatch, SiC/Si(001). Among several tested possible configurations, a…
The effect that an additional energy barrier E_{kr} for step adatoms moving around kinks has on equilibrium step edge fluctuations is explored using scaling arguments and kinetic Monte Carlo simulations. When mass transport is through step…
Dissipative models for the quasi-static and dynamic response due to slip in an elastic body containing a single slip plane of vanishing thickness are developed. Discrete dislocations with continuously distributed cores can glide on this…
Dislocation jogs have strong effects on dislocation motion that governs the strain-hardening behavior of crystalline solids, but how to properly account for their effect in mesoscale models remains poorly understood. We develop a mobility…
By direct application of stress in molecular statics calculations we identify the stress components that affect the glide of 1/2<111> screw dislocations in bcc tungsten. These results prove that the hydrostatic stress and the normal stress…
We study numerically the minimum energy path and energy barriers for dislocation nucleation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Stress relaxation processes from coherent to…
Owing to their non-planar cores 1/2<111> screw dislocations govern the plastic deformation of BCC metals. Atomistic studies of the glide of these dislocations at 0 K have been performed using Bond Order Potentials for molybdenum and…
A family of equilibria corresponding to dislocation-dipole, with variable separation between the two dislocations of opposite sign, is constructed in a one dimensional lattice model. A suitable path connecting certain members of this family…
The migration of grain boundaries leads to grain growth in polycrystals and is one mechanism of grain-boundary-mediated plasticity, especially in nanocrystalline metals. This migration is due to the movement of dislocation-like defects,…
The migration of grain boundaries leads to grain growth in polycrystals and is one mechanism of grain-boundary-mediated plasticity, especially in nanocrystalline metals. This migration is due to the movement of dislocation-like defects,…
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…
Although the pearlitic steel is one of the most extensively studied materials, there are still questions unanswered about the interface in the lamellar structure. In particular, to deepen the understanding of the mechanical behavior of…
We develop a continuum dislocation description of twist and stretch moire superlattices in 2D material bilayers. The continuum formulation is based on the topological constraints introduced by the periodic dislocation network associated…
First-principles alloy theory is used to establish the $\gamma$-surface of Fe-Cr-Ni alloys as function of chemical composition and temperature. The theoretical stacking fault energy (SFE) versus chemistry and temperature trends agree well…