Related papers: Understanding atom probe's analytical performance …
The structure, magnetic properties, and lattice dynamics of ordered Fe-Pt alloys with three stoichiometric compositions, Fe$_3$Pt, FePt and FePt$_3$, have been investigated using the density functional theory. Additionally, the existing…
High magnetic fields in neutron stars, B ~ 10^{11} - 10^{13} G, substantially modify the properties of atoms and their interaction with radiation. In particular, the photoionization cross section becomes anisotropic and strongly…
The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction (AFIR) method within the framework of density…
In this work, the calculation of complexity on atomic systems is considered. In order to unveil the increasing of this statistical magnitude with the atomic number due to the relativistic effects, recently reported in [A. Borgoo, F. De…
Atom probe tomography (APT) fills a crucial need in the characterization workflow of materials by its ability to inform the 3D chemical microstructure at the nanoscale. As with any characterization techniques, APT has strengths and…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
The interaction of water with Fe$_3$O$_4$(001) is studied by density functional theory (DFT) calculations including an on-site Coulomb term. For isolated molecules dissociative adsorption is strongly promoted at surface defect sites, while…
Volumetric crystal structure indexing and orientation mapping are key data processing steps for virtually any quantitative study of spatial correlations between the local chemistry and the microstructure of a material. For electron and…
The interaction of a femtosecond optical pulse with a Fe$_{1}$/(MgO)$_{3}$(001) metal/oxide heterostructure is investigated using time-dependent density functional theory (TDDFT) calculations in the real-time domain. We systematically study…
The state of protonation/deprotonation of surfaces has far-ranging implications in all areas of chemistry: from acid-base catalysis$^1$ and the electro- and photocatalytic splitting of water$^2$, to the behavior of minerals$^3$ and…
Oxygen solubility in solid iron is extremely low, even at high pressures and temperatures. Thus far, no Fe-O compounds between Fe and FeO endmembers have been reported experimentally. We observed chemical reactions of Fe with FeO or…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires understanding of magnetic interactions, which control the phase…
Estimations of evaporation field values in atom probe tomography (APT) literature are sparse despite their importance in the reconstruction and data analysis process. This work describes a straightforward method for estimating the…
The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community due to the strong dependence of magnetic properties on composition, concentration, and structural geometry of diluted alloys. To address…
An accurate description of electron-ion interactions in materials is crucial for our understanding of their equilibrium and non-equilibrium properties. Here, we assess the properties of frictional forces experienced by ions in…
The development of intense high-energy radiation sources and the improvement of techniques for detecting charged fragments have made possible experiments on multiple ionization of a molecule with registration of the momentum and charge of…
A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the first- and second-row atoms. The ab initio study involves basis sets of $spdfgh$ and $spdfghi$ quality, extrapolations to the…
Mechanical stresses and strains developing locally within the microstructure of active ion-battery-electrode materials during charge-discharge cycles can compromise their long-term stability. In this context, crystalline compounds…