Related papers: Atomic structure of grain boundaries in iron model…
Anisotropic core-shell model of a nano-grained polycrystal, proposed recently for nanocrystalline copper, is applied to estimate elastic effective properties for a set of crystals of cubic symmetry. Materials selected for analysis differ in…
Cohesive laws are stress-strain curves used in finite element calculations to describe the debonding of interfaces such as grain boundaries. It would be convenient to describe grain boundary cohesive laws as a function of the parameters…
We apply a temporal edge prediction model for weighted dynamic graphs to predict time-dependent changes in molecular structure. Each molecule is represented as a complete graph in which each atom is a vertex and all vertex pairs are…
Doping is the most common strategy employed in the development of new and improved materials. However, predicting the effects of doping on the atomic-scale structure of a material is often difficult or limited to high-end experimental…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in…
Ceria has proven to be an excellent ion-transport and ion-exchange material when used in polycrystalline form and with a high-concentration of aliovalent doped cations. Despite its widespread application, the impact of atomic-scale defects…
The double folding (DF) approach is one of the widely used methods for finding nucleus-nucleus interaction potential. In the present work, the influence of the nuclear matter density on the DF potential and on the Coulomb barrier parameters…
Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…
For classical discrete systems with constant composition (typically referred to substitutional alloys) under thermodynamically equilibrium state, macroscopic structure should in principle depend on temperature and many-body interaction…
We derive a theory that describes homogeneous nucleation of grain boundary (GB) phases. Our analysis takes account of the energy resulting from the GB phase junction, the line defect separating two different GB structures, which is…
Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions has been systematized using phase diagrams. We show here that the same…
The growth of iron-containing nanostructures in the process of focused electron beam-induced deposition (FEBID) of Fe(CO)$_5$ is studied by means of atomistic irradiation-driven molecular dynamics (IDMD) simulations. The geometrical…
Grain boundaries (GBs), an important constituent of polycrystalline materials, have a wide range of manifestion and significantly affect the properties of materials. Fully understanding the effects of GBs is stalemated due to lack of…
The molecular junction geometry is modelled in terms of nuclear degrees of freedom that are embedded in a stochastic quantum environment of non-equilibrium electrons. Time-evolution of the molecular geometry is governed via a mean force, a…
We present a numerical framework for the variability of active galactic nuclei (AGN), which links the variability of AGN over a broad range of timescales and luminosities to the observed properties of the AGN population as a whole, and…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
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…
Crystal defects are often rationalized through broken-bond counting via the nearest neighbor coordination number. In this work, we highlight that this perspective overlooks intrinsic heterogeneities in interatomic spacing that decisively…
We present model-assisted density fitting (MADF) basis set generator, an algorithm for generating primitive atomic Gaussian density fitting (DF) basis sets (DFBSs) from a contracted Gaussian orbital basis set (OBS). The MADF algorithm…