Related papers: Optimized methodology for the calculation of elect…
In this paper we report a new promising idea on the design and manufacturing of ply composite structures, tailored to exhibit maximum stiffness under given weight constraints and loading conditions. It is based on the idea behind an…
A numerical implementation of the transition state theory (TST) is presented which can be used to calculate the attempt frequency $f_{0}$ of arbitrary shaped magnetic nanostructures. The micromagnetic equations are discretized using the…
In this paper we study the twist disclination within the elastoplastic defect theory. Using the stress function method, we found exact analytical solutions for all characteristic fields of a straight twist disclination in an infinitely…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
We present the formulation for finding the distribution of eigenstrains, i.e. the sources of residual stress, from a set of measurements of residual elastic strain (e.g. by diffraction), or residual stress, or stress redistribution, or…
The electronic structure and thermoelectric properties of SnSe are studied by first-principles methods. The inclusion of van der Waals dispersive corrections improves the agreement of structural parameters with experiments. The bands…
A introduction into density-functional theory and electronic structure methods is given, that aims at providing an intuitive understanding of the underlying concepts for the novice as well as an entry point towards the more advanced…
The present work is essentially concerned with the development of statistical theory for the low temperature dislocation glide in concentrated solid solutions where atom-sized obstacles impede plastic flow. In connection with such a…
The density-functional (DF) theory provides a simple method for calculating the properties of an interacting system under an external potential by associating it with a corresponding non-interacting system. Here, we find some relations in…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
Randomly textured polycrystalline materials of constituents with highly anisotropic nature of grains can be considered globally isotropic. In order to determine the isotropic properties, like elasticity or conductivity, we propose a theory…
Stochastic density functional theory is applied to analyze the conductivity of strong two species electrolytes at arbitrary field strengths. The corresponding stochastic equations for the density of the electrolyte species are solved by…
The elastostatic Green function tensor approach, which was recently used to treat electrostriction in numerical simulation of domain structure formation in cubic ferroelectrics, is reviewed and extended to the crystals of hexagonal and…
An estimate of the effective toughness of heterogeneous materials is proposed based on the Phase Field Fracture model implemented in an FFT homogenization solver. The estimate is based on the simulation of the deformation of representative…
We present an accurate and efficient formulation of the stress tensor for real-space Kohn-Sham Density Functional Theory (DFT) calculations. Specifically, while employing a local formulation of the electrostatics, we derive a linear-scaling…
We describe a method for calculating the exchange and correlation (XC) contributions to the total energy, effective potential, and stress tensor in the generalized gradient approximation. We avoid using the analytical expressions for the…
We introduce a fundamental restriction on the strain energy function and stress tensor for initially stressed elastic solids. The restriction applies to strain energy functions $W$ that are explicit functions of the elastic deformation…
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…
A heuristic formula for 5-point approximation of the first derivative of an unknown function whose values are measured with an error at unequally spaced points is proposed. The derivative at a given point is calculated using the effective…
Review of techniques for characterizing piezoelectric/electrostrictive material for transducer applications.