Related papers: Models for adatom diffusion on fcc(001) metal surf…
The development of accurate methods for determining how alloy surfaces spontaneously restructure under reactive and corrosive environments is a key, long-standing, grand challenge in materials science. Current oxidation models, such as…
Based on thermodynamic integration we introduce atoms in molecules (AIM) using the orbital-free framework of alchemical perturbation density functional theory (APDFT). Within APDFT, atomic energies and electron densities in molecules are…
Uchaikin suggested a mathematical model of an anomalous diffusion in a space was suggested. This model origins in an investigation of processes in complex systems with variable structure: glasses, liquid crystals, biopolymers, proteins and…
We present an overview of radiative transfer modeling efforts to interpret spectra of a variety of stellar objects observed with FUSE. Detailed radiative transfer modeling of high ion emission line profiles of C III and O VI observed in the…
Diffusion models have emerged as one of the most promising frameworks for deep generative modeling. In this work, we explore the potential of non-uniform diffusion models. We show that non-uniform diffusion leads to multi-scale diffusion…
Grain boundaries often exhibit ordered atomic structures. Increasing amounts of evidence have been provided by transmission electron microscopy and atomistic computer simulations that different stable and metastable grain boundary…
Helium spin echo experiments combined with ab initio-based Langevin molecular dynamics simulations are used to quantify the adsorbate-substrate coupling during the thermal diffusion of Na atoms on Cu(111). An analysis of trajectories within…
What does the diffraction pattern from a single atom look like? How does it differ from the scattering from long range potential? With the development of new high-dynamic range pixel array detectors to measure the complete momentum…
The diffusivity of Ga and Al adatoms on the (2x4) reconstructed GaAs(001) surface are evaluated using detailed ab initio total energy calculations of the potential energy surface together with transition state theory. A strong diffusion…
Based on recent calculations of the self-diffusion (SD) coefficient in amorphous silicon (a-Si) by classical Molecular Dynamics simulation [M. Posselt, H. Bracht, and D. Radi\'c, J. Appl. Phys. 131, 035102 (2022)] detailed investigations on…
Diffusion is a central phenomenon in almost all fields of natural science revealing microscopic processes from the observation of macroscopic dynamics. Here, we consider the paradigmatic system of a single atom diffusing in a periodic…
We present a new modeling scheme for ion self-diffusion coefficient, which broadens the applicable scope of ab initio approach. The essential concepts of the scheme are `domain division' and `coarse graining' of the diffusion network based…
We investigate experimentally the diffraction of fast atoms of noble gas on a LiF(100) crystal oriented along the [100] and [110] directions. The wavelengths are so short that the observed quantum features are qualitatively described by…
Theoretical studies of penetration of various alkali atoms (Li, Na, Rb, Cs) throughout graphene membrane grown on silicon carbide substrate are reported and compared with recent experimental results. Results of first principles modeling…
Precession Electron Diffraction (PED) offers a number of advantages for crystal structure analysis and solving unknown structures using electron diffraction. The current article uses many-beam simulations of PED intensities, in combination…
Recent developments of the Cascade-Exciton Model (CEM) of nuclear reactions to describe high energy particle induced fission are briefly described. The increased accuracy and predictive power of the CEM are shown by several examples.…
We develop a version of the vacancy mediated tracer diffusion model, which follows the properties of the physical system of In atoms diffusing within the top layer of Cu(001) terraces. This model differs from the classical tracer diffusion…
In this second part of a series we attempt to construct an empirical model that can mimick all experimental observations made regarding the role of an alternative interleaved scan pattern in STEM imaging on the beam damage in a specific…
Diffraction phenomena usually can be formulated in terms of a potential that induces the redistribution of a wave's momentum. Using an atomic Bose-Einstein condensate coupled to the orbitals of a state-selective optical lattice, we…
To characterise (inter)diffusion in materials, concentration profiles can be measured by EDX. It allows one to determine the chemical composition with a very good accuracy if measurement artefacts are accounted for. Standard phenomena (such…