Related papers: Anisotropic work function of elemental crystals
The structure and energy of grain boundaries (GBs) are essential for predicting the properties of polycrystalline materials. In this work, we use high-throughput density functional theory calculations workflow to construct the Grain…
In this work, transverse shear warping functions for an equivalent single layer plate model are formulated from a variational approach. The part of the strain energy which involves the shear phenomenon is expressed in function of the…
Anisotropic ideal strength is a fundamental and important plasticity parameter in scaling the intrinsic strength of strong crystalline materials, and is a potential descriptor in searching and designing novel hard/superhard materials.…
The effect of magnetic fields in the Equations of State (EoS) of compact objects is the splitting of the pressure in two components, one parallel and the other perpendicular to the magnetic field. This anisotropy suggests the necessity of…
Soft matter systems are common in nature and make up nearly all the essential components necessary for life, from cells to the organelles within those cells. The ability of these soft materials to deform is crucial for the proper…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
The magnetic properties of iron (spin and orbital magnetic moments, magnetocrystalline anisotropy energy) in various geometries and dimensionalities are investigated by using a parametrized tight-binding model in an $s$, $p$ and $d$ atomic…
Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-state assemblies. Using crystal engineering principles, and…
Incompressible nonlinearly hyperelastic materials are rarely simulated in Finite Element numerical experiments as being perfectly incompressible because of the numerical difficulties associated with globally satisfying this constraint. Most…
Density functional theory (DFT), including its extensions designed to treat strongly correlated localized electron systems such as DFT+$U$ and DFT+dynamical mean field theory, has proven exceedingly useful in studying the magnetic…
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…
Let $p\in(0,1]$ and $W$ be an $A_p$-matrix weight, which in scalar case is exactly a Muckenhoupt $A_1$ weight. In this article, we introduce matrix-weighted Hardy spaces $H^p_W$ via the matrix-weighted grand non-tangential maximal function…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
Ubiquitous van der Waals (vdW) interactions play a subtle yet crucial role in determining the precise atomic arrangements in solids, particularly in molecular crystals where these weak forces are the primary link between constituent…
The ability of Anisotropic Minkowski Functionals (AMFs) to capture local anisotropy while evaluating topological properties of the underlying gray-level structures has been previously demonstrated. We evaluate the ability of this approach…
We report on a numerical study of the density matrix functional introduced by Lieb, Solovej and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes {\em exactly} the quantum mechanical ground…
We study the homogenized energy densities of periodic ferromagnetic Ising systems. We prove that, for finite range interactions, the homogenized energy density, identifying the effective limit, is crystalline, i.e. its Wulff crystal is a…
We investigate the structure and mechanical behavior of assemblies of frictionless, nearly rigid equal-sized beads, in the quasistatic limit, by numerical simulation. Three different loading paths are explored: triaxial compression,…
In the present thesis, a computational framework for the analysis of the deformation and damage phenomena occurring at the micro-scale of polycrystalline materials is presented. Micro-mechanics studies are commonly performed using the…
The chemical potential and the work function of an aluminum film, which (1) is in vacuum and (2) is located on a dielectric substrate is calculated within the model of non-interacting electrons located in an asymmetric rectangular potential…