Related papers: Straightforward computation of high-pressure elast…
A general expression for the elastic potential energy of a helical spring is derived using the basic concepts of elasticity theory and geometry. Both the translational and the rotational displacement of the spring's moving ends are…
Two methods are proposed to evaluate the second-order elastic constants of quantum mechanically treated solids. One method is based on path-integral simulations in the (NVT) ensemble using an estimator for elastic constants. The other…
A backward stable numerical calculation of a function with condition number $\kappa$ will have a relative accuracy of $\kappa\epsilon_{\text{machine}}$. Standard formulations and software implementations of finite-strain elastic materials…
We derive expressions for determination of the stress and the elastic constants in systems composed of particles interacting via non-central two-body potentials as thermal averages of products of first and second partial derivatives of the…
We introduce a new discretization of a mixed formulation of the incompressible Stokes equations that includes symmetric viscous stresses. The method is built upon a mass conserving mixed formulation that we recently studied. The improvement…
We study the elasticity of perfect 4He at zero-temperature using the diffusion Monte Carlo method and a realistic semi-empirical pairwise potential to describe the He-He interactions. Specifically, we calculate the value of the elastic…
In the present work, the elastic constants and derived properties of tetragonal and cubic Heusler compounds were calculated using the high accuracy of the full-potential linearized augmented plane wave (FPLAPW). To find the criteria…
A theory of flow stress, including the yield strength is proposed for the class of PC materials with equilibrium defect structure (EDS), which is established in the PC material after series of $N_0$ similar treatments of severe plastic…
The direct calculation of the elastic and piezoelectric tensors of solids can be accomplished by treating homogeneous strain within the framework of density-functional perturbation theory. By formulating the energy functional in reduced…
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 this paper, we introduce a new finite element method for solving the Stokes equations in the primary velocity-pressure formulation. This method employs $H(div)$ finite elements to approximate velocity, which leads to two unique…
We combine density functional theory within the local density approximation, the quasiharmonic approximation, and vibrational density of states to calculate single crystal elastic constants, and bulk and shear moduli of diamond at…
We derive a continuum-level plasticity model for polycrystalline materials in the high energy density regime, based on a single dislocation density and single mobility mechanism, with an evolution model for the dislocation density. The…
Diffraction-based stress analysis of textured materials depends on understanding their elastic heterogeneity and its influence on microscopic strain distributions, which is generally done by using simplifying assumptions for crystallite…
We have created a flat piling of disks in a numerical experiment using the Distinct Element Method (DEM) by depositing them under gravity. In the resulting pile, we then measured increments in stress and strain that were associated with a…
Fatigue simulation requires accurate modeling of unloading and reloading. However, classical ductile damage models treat deformations after complete failure as irrecoverable -- which leads to unphysical behavior during unloading. This…
Several fluctuation formulas are available for calculating elastic constants from equilibrium correlation functions in computer simulations, but the ones available for simulations at constant pressure exhibit slow convergence properties and…
An efficient and reliable stress computation algorithm is presented, which is based on implicit integration of the local evolution equations of multiplicative finite-strain plasticity/viscoplasticity. The algorithm is illustrated by an…
A theory of flow stress (FS), reviewing and developing our research,e.g. arxiv:1803.08247;1908.09338, is proposed,including yield strength (YS) of PC materials for quasi-static plastic loading for grain of average size d in range…
The hysteresis or internal friction in the deformation of crystalline solids stressed cyclically is studied from the viewpoint of collective dislocation dynamics. Stress-controlled simulations of a dislocation dynamics model at various…