Related papers: First-principles calculation of higher-order elast…
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…
Discrete element (DEM) simulations demonstrate that granular materials are non-simple, meaning that the incremental stiffness of a granular assembly depends on the gradients of the strain increment as well as on the strain increment itself.…
This article offers a new perspective for the mechanics of solids using moving Cartan's frame, specifically discussing a mixed variational principle in non-linear elasticity. We treat quantities defined on the co-tangent bundles of…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
A formulation of the asymptotically exact first-order shear deformation theory for linear-elastic homogeneous plates in the rescaled coordinates and rotation angles is considered. This allows the development of its asymptotically accurate…
Refractory metals exhibit high strength at high temperature, but often lack ductility. Multiprinciple element alloys such as high entropy alloys offer the potential to improve ductility while maintaining strength, but we don't know…
This paper presents a consistent computational framework for multiscale 1st order finite strain homogenization and stability analyses of rate-independent solids with periodic microstructures. Based on the principle of multiscale virtual…
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…
In this work, we propose a novel formulation for the solution of partial differential equations using finite element methods on unfitted meshes. The proposed formulation relies on the discrete extension operator proposed in the aggregated…
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…
The purpose of the present article is to make a model using analytical equations, based on elasticity theory of continuous media for small deformations, with the aim of completely characterizing the material in their mechanical properties…
In complex crystals close to melting or at finite temperatures, different types of defects are ubiquitous and their role becomes relevant in the mechanical response of these solids. Conventional elasticity theory fails to provide a…
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…
Ab initio calculations and a direct method are applied to derive the phonon dispersion relations and phonon density of states for the ZrC crystal. The results are in good agreement with neutron scattering data. The force constants are…
We put forward a variational framework suitable for the study of curves whose energies depend on their bend and twist degrees of freedom. By employing the material curvatures to describe such elastic deformation modes, we derive the…
Finite plasticity theories are still a subject of controversy and lively discussions. Among the approaches to finite elastoplasticity two became especially popular. The first, implemented in the commercial finite element codes, is based on…
We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…
We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…
We study the elasto-plastic behaviour of materials made of individual (discrete) objects, such as a liquid foam made of bubbles. The evolution of positions and mutual arrangements of individual objects is taken into account through…
We present a theory of linear optical constants based on a single-particle density matrix and implemented in an extension of the real-space multiple scattering code FEFF. This approach avoids the need to compute wave-functions explicitly,…