相关论文: A first-principles method to calculate fourth-orde…
Liquid crystal elastomers are rubber-like solids with liquid crystalline mesogens (stiff, rod-like molecules) incorporated either into the main chain or as a side chain of the polymer. These solids display a range of unusual…
A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.
The phase-field crystal model (PFC) describes crystal structures at diffusive timescales through a periodic order parameter representing the atomic density. One of its main features is that it naturally incorporates elastic and plastic…
Elastic constants of two-dimensional (2D) colloidal crystals are determined by measuring strain fluctuations induced by Brownian motion of particles. Paramagnetic colloids confined to an air-water interface of a pending drop are…
First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…
New applications of liquid crystalline materials have increased the need for precise engineering of elastic properties. Recently, Sidky et al. presented methods by which the elastic coefficients of molecular models with atomistic detail can…
In this study we discuss the performance of approximate SQS supercell models in describing the cubic elastic properties of B1 (rocksalt) Ti$_{0.5}$Al$_{0.5}$N alloy by using a symmetry based projection technique. We show on the example of…
The precise measurement of mechanical stress at the nanoscale is of fundamental and technological importance. In principle, all six independent variables of the stress tensor, which describe the direction and magnitude of…
We here present, the ElasTool package, an automated toolkit for calculating the second-order elastic constants (SOECs) of any two- (2D) and three-dimensional (3D) crystal systems. It can utilize three kinds of strain-matrix sets, the…
The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and piezoelectric tensors. These and other important…
Real-world solids, such as rocks, soft tissues, and engineering materials, are often under some form of stress. Most real materials are also, to some degree, anisotropic due to their microstructure, a characteristic often called the…
This paper presents the calculation of elastic properties of three-dimensional Yukawa or dust crystals using molecular dynamics (MD) simulations. The elastic properties are computed by deforming (compressing/expanding) the dust crystals…
We study the necking dynamics of a filament of complex fluid or soft solid in uniaxial tensile stretching at constant imposed Hencky strain rate $\dot\varepsilon$, by means of linear stability analysis and nonlinear (slender filament)…
Density functional theories such as the Poniewierski-Stecki theory relate the elastic properties of nematic liquid crystals with their local liquid structure, i.e., with the direct correlation function (DCF) of the particles. We propose a…
Third-order elastic coefficients (TOECs) have been measured experimentally and tabulated with pretty good accuracy since the middle of the previous century. In the classical acoustic measurement method the recalculation of instantaneous…
Based on the cross correlation analysis of the Kikuchi diffraction patterns high-resolution EBSD is a well established method to determine the internal stress in deformed crystalline materials. In many cases, however, the stress values…
We demonstrate that the phase transition from columnar-hexagonal liquid crystal to hexagonal-crystalline solid falls into an unusual universality class, which in three-dimensional allows for both discontinuous transitions as well as…
Generically, a fully measured elasticity tensor has no material symmetry. For single crystals with a cubic lattice, or for the aeronautics turbine blades superalloys such as Nickelbased CMSX-4, cubic symmetry is nevertheless expected. It is…
First principles study of structural, elastic, and electronic properties of the cubic perovskitetype BaHfO$_3$ has been performed using the plane wave ultrasoft pseudo-potential method based on density functional theory with revised…
Change in the interatomic spacing of a two-atom system under tension and compression has been modelled by the elastic deformation of atoms. The critical elastic strain of atoms before separation or cracking from tension was estimated by the…