Related papers: Validating x-ray line-profile defect analysis usin…
We formulate a model for a point defect embedded in a homogeneous multilattice crystal with an empirical interatomic potential interaction. Under a natural, phonon stability assumption we quantify the decay of the long-range elastic fields…
A method for estimating the relative content of crystalline phases of a multiphase sample, based on probabilistic analysis of the intensities of the diffraction pattern reflexes, has been developed. The method is based on the introduction…
Micron-scale single crystalline materials deform plastically via large intermittent strain bursts that make the deformation process unpredictable. Here we investigate this stochastic phenomenon by analysing the plastic response of an…
A theory for conduction electron scattering by inhomogeneous crystal lattice strains is developed, based on the differential geometric treatment of deformations in solids. The resulting fully covariant Schr\"odinger equation shows that the…
We report results of large-scale molecular-dynamics (MD) simulations of dynamic deformation under biaxial tensile strain of pre-strained single-crystalline nanometer-scale-thick face-centered cubic (fcc) copper films. Our results show that…
We report the implementation of energy dispersive X-ray spectroscopy for layered semiconductors in the form of atomically thin transition metal dichalcogenides. The technique is based on a scanning electron microscope equipped with a…
Techniques for training artificial neural networks (ANNs) and convolutional neural networks (CNNs) using simulated dynamical electron diffraction patterns are described. The premise is based on the following facts. First, given a suitable…
A class of congruences of principal Volterra-type effective dislocation lines associated with a dislocation density tensor is distinguished in order to investigate the kinematics of continuized defective crystals in terms of their…
Indentation test is used with growing popularity for the characterization of various materials on different scales. Developed methods are combining the test with computer simulation and inverse analyses to assess material parameters…
The robust and automated determination of crystal symmetry is of utmost importance in material characterization and analysis. Recent studies have shown that deep learning (DL) methods can effectively reveal the correlations between X-ray or…
Nanoindentation, a common technique for probing the mechanical properties of crystalline materials, exhibits both surface and bulk-dominated responses that are linked to the parent crystal's elasticity and plasticity. For FCC crystals, the…
A generalized disclination (g.disclination) theory [AF15] has been recently introduced that goes beyond treating standard translational and rotational Volterra defects in a continuously distributed defects approach; it is capable of…
Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) and optical (e.g. absorption and emission) processes critical…
Disclinations lines play a key role in many physical processes, from the fracture of materials to the formation of the early universe. Achieving versatile control over disclinations is key to developing novel electro-optical devices,…
Ab initio simulations of dislocations are essential to build quantitative models of material strength, but the required system sizes are often at or beyond the limit of existing methods. Many important structures are thus missing in the…
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…
Properties of crystalline materials are closely linked to microstructure arising from the spatial arrangement, orientation, and phase of nanocrystals. Rapid characterization of crystalline microstructure can accelerate the identification of…
Defect reconstruction is essential in non-destructive testing and structural health monitoring with guided ultrasonic waves. This paper presents an algorithm for reconstructing notches in steel plates which can be seen as artificial defects…
Point defects are ubiquitous in solid-state compounds, dictating many functional properties such as conductivity, catalytic activity and carrier recombination. Over the past decade, the prevalence of metastable defect geometries and their…
Generative models trained on public databases of protein structures, most of which have been determined by X-ray crystallography, now provide powerful priors for structure prediction. However, they are not readily conditioned on the…