Related papers: Voronoi-based similarity distances between arbitra…
The traditional display of elements in the periodic table is convenient for the study of chemistry and physics. However, the atomic number alone is insufficient for training statistical machine learning models to describe and extract…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
Crystal structures can be simplified as a periodic point set that repeats across three-dimensional space along an underlying lattice. Traditionally, crystal representation methods characterize the structure using descriptors such as lattice…
This paper presents a set of general strategies for the analysis of structure in amorphous materials and a general approach to assessing the utility of a selected structural description. Measures of structural diversity and utility are…
The speed of light is a complicated synthesizer quantity with distinctive origins which lead to coincident values in the standard theory. Due to the fact that different aspects of speed of light do not coincide in the local inertial frame…
A novel method for crystal structure prediction, based on metadynamics and evolutionary algorithms, is presented here. This technique can be used to produce efficiently both the ground state and metastable states easily reachable from a…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…
We study the geometry and complexity of Voronoi cells of lattices with respect to arbitrary norms. On the positive side, we show for strictly convex and smooth norms that the geometry of Voronoi cells of lattices in any dimension is similar…
New aspects of a relation between lattice and dislocation structures are examined within a physically transparent theoretical scheme. Predicted features originating from the lattice discreteness include: (i) multiple core dislocation…
Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…
A new class of matching condition between the atomistic and continuum regions is presented for the multi-scale modeling of crystals. They ensure the accurate passage of large scale information between the atomistic and continuum regions and…
We have developed a novel method of determining 2D radial density profiles for astronomical systems of discrete objects using Voronoi tessellations. This Voronoi-based method was tested against the standard annulus-based method on 5…
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…
Time crystals are unexpected states of matter that spontaneously break time translation symmetry either in a discrete or continuous manner. However, spatially-mesoscale space-time crystals that break both the space and time symmetries have…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
Lattice models parameterized using first-principles calculations constitute an effective framework to simulate the thermodynamic behavior of physical systems. The cluster expansion method is a flexible lattice-based method used extensively…
The compelling original idea of a time crystal has referred to a structure that repeats in time as well as in space, an idea that has attracted significant interest recently. While obstructions to realize such structures became apparent…
Recent decades have seen the discovery of numerous complex materials. At the root of the complexity underlying many of these materials lies a large number of possible contending atomic- and larger-scale configurations and the intricate…