Related papers: Identifying the ground state structures of point d…
The problem of heterogeneous nucleation of second-phase in alloys in the vicinity of elastic defects is considered. The defect can be a dislocation line or a crack tip residing in a crystalline solid. We use the Ginzburg-Landau equation to…
Point defects exist widely in engineering materials and are known to scatter vibrational modes to reduce thermal conductivity. The Klemens description of point defect scattering is the most prolific analytical model for this effect. This…
Anomaly detection is a long-standing challenge in manufacturing systems. Traditionally, anomaly detection has relied on human inspectors. However, 3D point clouds have gained attention due to their robustness to environmental factors and…
Defects in LiFeAs are studied by scanning tunneling microscopy (STM) and spectroscopy (STS). Topographic images of the five predominant defects allow the identification of their position within the lattice. The most commonly observed defect…
Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the…
The density and correlations of topological defects are investigated numerically in a model of a d=2 elastic medium subject to a periodic quenched random potential. The computed density of defects decreases approximately exponentially with…
ZrTe5 is a highly tunable, high-mobility topological material that hosts a rich variety of quantum phenomena, making it a promising platform for next-generation quantum technologies. Despite intensive research efforts, experimental studies…
We present an approach to studying optical band gaps in real solids in which quantum Monte Carlo methods allow for the application of a rigorous variational principle to both ground and excited state wave functions. In tests that include…
In this work, we present an atomistic first-principles framework for modeling the low-temperature electronic and transport properties of disordered two-dimensional (2D) materials with randomly distributed point defects (impurities). The…
The functionality of atomic quantum emitters is intrinsically linked to their host lattice coordination. Structural distortions that spontaneously break the lattice symmetry strongly impact their optical emission properties and spin-photon…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
A routine crystallography technique, crystal structure analysis, is rarely performed in computational condensed matter research. The lack of methods to identify and characterize crystal structures reliably in particle simulation data…
The study of spatial symmetries was accomplished during the last century, and had greatly improved our understanding of the properties of solids. Nowadays, the symmetry data of any crystal can be readily extracted from standard…
Determining the atomic-level structure of crystalline solids is critically important across a wide array of scientific disciplines. The challenges associated with obtaining samples suitable for single-crystal diffraction, coupled with the…
Identifying the regions responsible for plastic flow in amorphous solids remains an open problem, since structural disorder seems to prevent the direct application of concepts such as dislocations, topological defects that successfully…
The energetically optimal position of lattice defects on intrinsically curved surfaces is a complex function of shape parameters. For open surfaces, a simple condition predicts the critical size for which a central disclination yields lower…
In this paper, we propose an efficient approach for industrial defect detection that is modeled based on anomaly detection using point pattern data. Most recent works use \textit{global features} for feature extraction to summarize image…
An original idea of semiconductor defects identification in CCD matrix was presented in the article. The procedure is simple and easy to execute because of no need for special and expensive equipment. The method classifies defects into two…
Rydberg atom arrays have become a key platform for studying quantum many-body systems. In these setups, defects arise naturally due to various imperfections and can significantly modify the theoretical predictions compared to an ideal…
In materials science, wedge disclinations are defects caused by angular mismatches in the crystallographic lattice. To describe such disclinations, we introduce an atomistic model in planar domains. This model is given by a…