相关论文: Minimum-Strain Symmetrization of Bravais Lattices

We consider the symmetries of coincidence site lattices of 3-dimensional cubic lattices. This includes the discussion of the symmetry groups and the Bravais classes of the CSLs. We derive various criteria and necessary conditions for…

We consider a classical, two-dimensional system of identical particles which interact via a finite-ranged, repulsive pair potential. We assume that the system is in a crystalline phase. We calculate the normal vibrational modes of a…

In ab-initio indexing, for a given diffraction/scattering pattern, the unit-cell parameters and the Miller indices assigned to reflections in the pattern are determined simultaneously. "Ab-initio" means a process performed without any good…

A unified treatment of slip and twinning in Bravais lattices is given, focussing on the case of cubic symmetry, and using the Ericksen energy well formulation, so that interfaces correspond to rank-one connections between the infinitely…

The structural solution problem can be a daunting and time consuming task. Especially in the presence of impurity phases, current methods such as indexing become more unstable. In this work, we apply the novel approach of semi-supervised…

A Python program for calculating the metrics necessary to perform information-theory based symmetry classifications and quantifications of transmission electron diffraction spot patterns is introduced. It is the first of its kind, in that…

Calculation of band structure of three dimensional photonic crystals amounts to solving large-scale Maxwell eigenvalue problems, which are notoriously challenging due to high multiplicity of zero eigenvalue. In this paper, we try to address…

We investigate lattice energies for radially symmetric, spatially extended particles interacting via a radial potential and arranged on the sites of a two-dimensional Bravais lattice. We show the global minimality of the triangular lattice…

The self-similar energy spectrum of a particle in a periodic potential under a magnetic field, known as the Hofstadter butterfly, is determined by the lattice geometry as well as the external field. Recent realizations of artificial gauge…

As is well known, crystals have discrete space translational symmetry. It was recently noticed that one-dimensional crystals possibly have discrete Poincar\'{e} symmetry, which contains discrete Lorentz and discrete time translational…

Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a crucial first step for materials characterization and…

Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…

We investigate the minimization of the energy per point $E\_f$ among $d$-dimensional Bravais lattices, depending on the choice of pairwise potential equal to a radially symmetric function $f(|x|^2)$. We formulate criteria for minimality and…

Band engineering in twisted bilayers of the five generic two-dimensional Bravais networks is demonstrated. We first derive symmetry-based constraints on the interlayer coupling, which helps us to predict and understand the shape of the…

We investigate the diffraction conditions and associated formation of stopgaps for waves in crystals with different Bravais lattices. We identify a prominent stopgap in high-symmetry directions that occurs at a frequency below the…

Incorporating known symmetries in data into machine learning models has consistently improved predictive accuracy, robustness, and generalization. However, achieving exact invariance to specific symmetries typically requires designing…

Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…

Bragg coherent X-ray diffraction imaging (BCDI) allows the three-dimensional (3D) measurement of lattice strain along the scattering vector for specific microcrystals. If at least three linearly independent reflections are measured, the 3D…

Correct identification of the Bravais lattice of a crystal is an important step in structure solution. Niggli reduction is a commonly used technique. We investigate the boundary polytopes of the Niggli-reduced cone in the six-dimensional…

This paper develops geographic-style maps containing 2D lattices in all known crystals parameterised by recent complete invariants. Motivated by rigid crystal structures, lattices are considered up to rigid motion and uniform scaling. The…