Related papers: Atomic structure of grain boundaries in iron model…
We use the Gutzwiller Density Functional Theory to calculate ground-state properties and bandstructures of iron in its body-centered-cubic (bcc) and hexagonal-close-packed (hcp) phases. For a Hubbard interaction $U=9\, {\rm eV}$ and…
Metals are traditionally considered hard matter. However, it is well known that their atomic lattices may become dynamic and undergo reconfigurations even well-below the melting temperature. The innate atomic dynamics of metals is directly…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
The microstructural evolution at and near pre-existing grain boundaries (GBs) and dislocations in materials under high radiation doses is still poorly understood. In this work, we use the creation relaxation algorithm (CRA) developed for…
The framework of nuclear energy density functionals has been employed to describe nuclear structure phenomena for a wide range of nuclei. Recently, statistical properties of a given nuclear model, such as parameter confidence intervals and…
With the help of our recently developed massively parallel DGDFT (Discontinuous Galerkin Density Functional Theory) methodology, we perform large-scale Kohn-Sham density functional theory calculations on phosphorene nanoribbons with…
We perform density functional calculations to investigate the structure of the inter-metallic alloy FeRh under epitaxial strain. Bulk FeRh exhibits a metamagnetic transition from a low-temperature antiferromagnetic (AFM) phase to a…
With increasing interest in the use of glassy carbon (GC) for a wide variety of application areas, the need for developing fundamental understanding of its mechanical properties has come to the forefront. Further, recent theoretical and…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
Grain boundaries (GBs) in polycrystalline materials are powerful sinks for irradiation defects. While standard theories assume that the sink efficiency of a grain boundary is defined solely by its character before irradiation, recent…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
Emergent grain boundaries at free surface control material properties such as nanomaterial strength, catalysis, and corrosion. Recently the restructuring of emergent boundaries on copper (111) surfaces was discovered experimentally and…
A formulation is presented to efficiently model ionic conduction inside, i.e. across and along, grain boundaries. Efficiency and accuracy is achieved by reducing it to a two-dimensional manifold while guaranteeing the conservation of mass…
The generalised balanced power diagram (GBPD) is regarded in the literature as a suitable geometric model for describing polycrystalline microstructures with curved grain boundaries. This article compiles properties of GBPDs with regard to…
A new scheme to study the properties of finite nuclei is proposed based on the Dirac-Brueckner-Hartree-Fock (DBHF) approach starting from a bare nucleon-nucleon interaction. The relativistic structure of the nucleon self-energies in nuclear…
A simple model for the solidification of globular grains in metallic alloys is presented. Based on the Voronoi diagram of the nuclei centers, it accounts for the curvature of the grains near triple junctions. The predictions of this model…
Atomic force microscopy (AFM) with molecule-functionalized tips has emerged as the primary experimental technique for probing the atomic structure of organic molecules on surfaces. Most experiments have been limited to nearly planar…
We demonstrate insights into the three-dimensional structure of defects in graphene, in particular grain boundaries, obtained via a new approach from two transmission electron microscopy images recorded at different angles. The structure is…
The present contribution does not aim at replacing the huge and often excellent literature on DFT for atomic nuclei, but tries to provide an updated introduction to this topic. The goal would be, ideally, to help a fresh M.Sc. or Ph.D.…
Atomistic simulations were utilized to obtain microscopic information of the elongation process in graphene sheets consisting of various embedded symmetric tilt grain boundaries (GBs). In contrast to pristine graphene, these GBs fractured…