Related papers: Structure determination of disordered materials fr…
Characterization of medium-range order in amorphous materials and its relation to short-range order is discussed. A new topological approach is presented here to extract a hierarchical structure of amorphous materials, which is robust…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
Aberration-corrected scanning electron microscopy (AC-STEM) can provide valuable information on the atomic structure of nanoclusters, an essential input for gaining an understanding of their physical and chemical properties. A systematic…
Obtaining conductance spectra for a concentration of disordered impurities distributed over a nanoscale device with sensing capabilities is a well-defined problem. However, to do this inversely, i.e., extracting information about the…
High-performing thermoelectric materials such as Zn$_4$Sb$_3$ and clathrates have atomic disorder as the root to their favorable properties. This makes it extremely difficult to understand and model their properties at a quantitative level,…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
The local arrangement of atoms is one of the most important predictors of mechanical and functional properties of materials. However, algorithms for identifying the geometrical arrangements of atoms in complex materials systems are lacking.…
In this study, we added vacancies adjacent to a Si/Ge interface to create a disordered structure. The structure was then relaxed using various strategies. We applied Procrustes shape analysis for disorder quantification and identifying…
In this paper we report a spectrometric approach to dual-energy digital radiography that has been developed and applied to identify specific organic substances and discern small differences in their effective atomic number. An experimental…
The ability to control forces between sub-micron-scale building blocks offers considerable potential for designing new materials through self-assembly. A typical paradigm is to first identify a particular (crystal) structure that has some…
We propose a unified framework based on persistent homology (PH) to characterize both local and global structures in disordered systems. It can simultaneously generate local and global descriptors using the same algorithm and data…
An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…
We present the first prediction of the probability distribution function (PDF) for self-organization of shear flows modeled by a nonlinear diffusion equation with a stochastic forcing. A novel non-perturbative method based on a coherent…
Structural quantities such as order parameters and correlation functions are often employed to gain insight into the physical behavior and properties of condensed matter systems. While standard quantities for characterizing structure exist,…
Crystal structure determination from powder diffraction patterns is a complex challenge in materials science, often requiring extensive expertise and computational resources. This study introduces DiffractGPT, a generative pre-trained…
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…
Systematic exploration of amorphous ABC heterostructures revealed that nanoscale morphological modifications markedly improved their artificial bulk second-order susceptibility. These amorphous birefringent heterostructures were fabricated…
Fragment-based shape signature techniques have proven to be powerful tools for computer-aided drug design. They allow scientists to search for target molecules with some similarity to a known active compound. They do not require reference…
Disordered systems like liquids, gels, glasses, or granular materials are not only ubiquitous in daily life and in industrial applications but they are also crucial for the mechanical stability of cells or the transport of chemical and…
An exact analytical expression for the static structure factor $S(k)$ in disordered materials is derived from Fourier transformed neighbor distribution decompositions in real space, and permits to reconstruct the function $S(k)$ in an…