Related papers: Crystal structure optimisation using an auxiliary …
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures,…
This paper outlines an energy-minimization finite-element approach to the computational modeling of equilibrium configurations for nematic liquid crystals under free elastic effects. The method targets minimization of the system free energy…
A new method for approximating Skyrme solutions is developed. It consists of cutting sections out of the Skyrme crystal and smoothly interpolating between the boundary and spatial infinity. Several field configurations are constructed, and…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
We analyse an energy minimisation problem recently proposed for modelling smectic-A liquid crystals. The optimality conditions give a coupled nonlinear system of partial differential equations, with a second-order equation for the…
We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions…
Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization of the extremely rugged high-dimensional potential energy…
Crystal Structure Prediction (csp) is one of the central and most challenging problems in materials science and computational chemistry. In csp, the goal is to find a configuration of ions in 3D space that yields the lowest potential…
We consider a two-dimensional layer of dipolar particles in the regime of strong dipole moments. Here we can describe the system using classical methods and determine the crystal structure that minimizes the total energy. The dipoles are…
Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex…
We propose a systematic method to construct crystal-based molecular structures often needed as input for computational chemistry studies. These structures include crystal ``slabs" with periodic boundary conditions (PBCs) and non-periodic…
Crystal structure optimization is fundamental to materials modeling but remains computationally expensive when performed with density-functional theory (DFT). Machine-learning (ML) approaches offer substantial acceleration, yet existing…
This paper outlines an energy-minimization finite-element approach to the modeling of equilibrium configurations for nematic liquid crystals in the presence of internal and external electric fields. The method targets minimization of system…
Analytic expressions for the energy eigenvalues and eigenfunctions of a one-dimensional harmonic crystal are obtained. The average energy and density profiles are obtained numerically as a function of temperature. A surprisingly large…
Crystal Structure Prediction (CSP) aims to discover solid crystalline materials by optimizing periodic arrangements of atoms, ions or molecules. CSP takes weeks of supercomputer time because of slow energy minimizations for millions of…
High-entropy alloys (HEAs) have attracted growing attention for their exceptional mechanical and thermal properties arising from complex atomic configurations. In this paper, we propose crystal fractional graph neural network for predicting…
In this paper we propose and analyze an energy stable numerical scheme for the square phase field crystal (SPFC) equation, a gradient flow modeling crystal dynamics at the atomic scale in space but on diffusive scales in time. In…
Crystal plasticity models connect macroscopic deformation with the physics of microscale slip in polycrystalline materials. These models can be calibrated using global stress-strain curves, but the resulting parametrization is often not…
The most favorable structure of the synthesized TiCoSb half-Heusler alloy is explored theoretically and experimentally, and the best structure for thermoelectric conversion is reported. Rietveld refinement of the X-ray diffraction data…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…