Related papers: First-principles calculation of higher-order elast…
In this paper, we extend the tangential-displacement normal-normal-stress continuous (TDNNS) method from [26] to nonlinear elasticity. By means of the Hu-Washizu principle, the distibutional derivatives of the displacement vector are lifted…
The accurate determination of the elastic properties is non-trivial for metallic foils. The measured elastic modulus is often described in literature as significantly smaller than the respective modulus of the bulk counterparts. This paper…
The quasiharmonic approximation (QHA), in its simplest form also called the statically constrained (SC) QHA, has been shown to be a straightforward method to compute thermoelastic properties of crystals. Recently we showed that for…
In the perspective of homogenization theory, strain-gradient elasticity is a strategy to describe the overall behaviour of materials with coarse mesostructure. In this approach, the effect of the mesostructure is described by the use of…
The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first…
By applying effective medium-style calculations to random spring networks, we demonstrate that internal stresses fundamentally alter the nature of the rigidity transition in disordered materials, changing it from continuous to first-order…
This paper derives a posteriori error estimators for the nonlinear first-order optimality conditions associated with the Frank-Oseen elastic free-energy model of nematic and cholesteric liquid crystals, where the required unit-length…
We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disordered local moments picture and ab initio molecular dynamics…
We assess experimentally the ability of a simple flow-based sorting device, recently proposed numerically by [Zhu et al., Soft Matter, 2014, 10, 7705-7711], to separate capsules according to their stiffness. The device consists of a single…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…
We report on a laser generated and detected surface acoustic wave method for evaluating the elastic constants of micro-crystals composing polycrystalline steel. The method is based on the measurement of surface wave velocities in many…
When the nonconvex problem is complicated by stochasticity, the sample complexity of stochastic first-order methods may depend linearly on the problem dimension, which is undesirable for large-scale problems. In this work, we propose…
Classical acoustoelasticity couples small-amplitude elastic wave propagation to an infinitesimal pre-deformation, in order to reveal and evaluate non-destructively third-order elasticity constants. Here, we see that acoustoelasticity can be…
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…
Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…
A statistical theory of cholesteric liquid crystals composed of short rigid biaxial molecules is presented. It is derived in the thermodynamic limit at a small density and a small twist. The uniaxial (biaxial) cholesteric phase is regarded…
This is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-principles platform that combines ab-initio molecular…
We investigate the equation of state and elastic properties of nonmagnetic hcp iron at high pressures and high temperatures using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient…
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…