Related papers: Lattice-mediated bulk flexoelectricity from first …
We consider the common problem setting of an elastic sphere impacting on a flexible beam. In contrast to previous studies, we analyze the modal energy distribution induced by the impact, having in mind the particular application of impact…
The correlations of the fluctuating stress tensor are calculated in an equilibrium molecular-dynamics simulation of a Lennard--Jones liquid. We define a coarse-grained local stress tensor which can be calculated numerically and which allows…
Quantum and tensor network simulations have emerged as prominent sign-problem free approaches to lattice gauge theories. Unlike conventional Markov chain Monte Carlo methods, they are based on the Hamiltonian formulation. In this talk, we…
First-principles calculations have been conducted to study the structural, vibrational and dielectric properties of {\beta}-Si3N4. Calculations of the zone-center optical-mode frequencies (including LO-TO splittings), Born effective charge…
We develop an irregular lattice mass-spring-model (MSM) to simulate and study the deformation modes of a thin elastic ribbon as a function of applied end-to-end twist and tension. Our simulations reproduce all reported experimentally…
We have investigated the finite temperature elastic properties of AlRE (RE=Y, Tb, Pr, Nd, Dy) with B2-type structures from first principles. The phonon free energy and thermal expansion is obtained from the quasiharmonic approach based on…
We have developed a series expansion method for calculating the zero-temperature properties of lattice electron models for variable electron density, i.e. for finite doping away from the half-filled case. This is done by introducing…
A clear understanding of body force densities due to external electromagnetic fields is necessary to study flow and deformation of materials exposed to the fields. In this paper, we derive an expression for stress in continua with viscous…
We develop multipoint stress mixed finite element methods for linear elasticity with weak stress symmetry on cuboid grids, which can be reduced to a symmetric and positive definite cell-centered system. The methods employ the lowest-order…
This paper is concerned with the numerical solution of the unified first order hyperbolic formulation of continuum mechanics recently proposed by Peshkov & Romenski, denoted as HPR model. In that framework, the viscous stresses are computed…
We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmeties in play, and…
Flexoelectricity shows promising applications for self-powered devices with its increased power density. This paper presents a second-order computational homogenization strategy for flexoelectric composite. The macro-micro scale transition,…
Living tissues experience various external forces on cells, influencing their behaviour, physiology, shape, gene expression, and destiny through interactions with their environment. Despite much research done in this area, challenges remain…
We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the…
We derive from first principles an accurate homogenized description of periodic metamaterials made of magnetodielectric inclusions, highlighting and overcoming relevant limitations of standard homogenization methods. We obtain closed-form…
Current implementations of fluctuating lattice Boltzmann equations (FLBE) describe single component fluids. In this paper, a model based on the continuum kinetic Boltzmann equation for describing multicomponent fluids is extended to…
We consider a periodic lattice structure in $d=2$ or $3$ dimensions with unit cell comprising $Z$ thin elastic members emanating from a similarly situated central node. A general theoretical approach provides an algebraic formula for the…
Relaxation volume tensors quantify the effect of stress on diffusion of crystal defects. Continuum linear elasticity predicts that calculations of these parameters using periodic boundary conditions do not suffer from systematic deviations…
Using first-principles calculations within the generalized gradient approximation, we predicted the lattice parameters, elastic constants, vibrational properties, and electronic structure of cementite (Fe3C). Its nine single-crystal elastic…
The density and the elastic stiffness coefficients of fcc solid argon at high pressures from 1 GPa up to 80 GPa are computed by first-principles pseudopotential method with plane-wave basis set and the generalized gradient approximation…