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Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…
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…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
An algorithm is developed for structure identification of amorphous carbonaceous nanomaterials with a joint x-ray and neutron diffraction data analysis, using the data on the chemical composition of the sample from other diagnostics. The…
Zinc dialkyldithiophosphate (ZDDP), as the most prominent lubrication additive, forms tribofilms consisting primarily of zinc phosphate glasses containing sulfides. As sulfur is linked to environmental concerns, sulfur-free zinc phosphate…
The purpose of this work is to identify the field evaporation mechanism associated with charge density distribution under extreme fields, linking atom probe tomography (APT) experiments with density functional theory (DFT) modeling. DFT is…
Nanoparticle surface structural dynamics is believed to play a significant role in regulating functionalities such as diffusion, reactivity, and catalysis but the atomic-level processes are not well understood. Atomic resolution…
Accurate theoretical methods are needed to correctly describe adsorption on solid surfaces or in porous materials. The random phase approximation with singles corrections scheme (RPA) and the second order M{\o}ller-Plesset perturbation…
Spatially resolved analysis of uranium isotopes in small volumes of actinide-bearing materials is critical for a variety of technical disciplines, including earth and planetary sciences, environmental monitoring, bioremediation, and the…
We present a method to extract monopole and dipole polarizability from experimental measurements of two-dimensional acoustic meta-atoms. In contrast to extraction from numerical results, this enables all second-order effects and…
Photoemission orbital tomography (POT) is a powerful tool for investigating the orbitals and electronic band structure of oriented layers of organic molecules. In many cases, POT allows conclusions to be drawn regarding the geometric…
The exceptional electronic, optical and chemical properties of two-dimensional materials strongly depend on the 3D atomic structure and crystal defects. Using Re-doped MoS2 as a model, here we develop scanning atomic electron tomography…
One of the main goals of the COROT mission is to get precise photometric observations of selected bright stars in order to allow the modelling of their interior through asteroseismology. However, in order to interpret the…
The relationship between the interpore of anodic aluminum oxide (AAO) template and the influencing factors of electrolyte, temperature and oxidation voltage etc. was researched and summarized in this paper. It was pointed out that the…
(Abridged) The abundance discrepancy problem in planetary nebulae (PNe) has long puzzled astronomers. NGC6153, with its high Abundance Discrepancy Factor (ADF~10), provides an opportunity to understand the chemical structure and ionisation…
Analysis and understanding of the role of hydrogen in metals is a significant challenge for the future of materials science, and this is a clear objective of recent work in the atom probe tomography (APT) community. Isotopic marking by…
Rare-earth niobates and tantalates possess low thermal conductivities, which can be further reduced in high-entropy compositions. Here, a large number of 40 compositions are synthesized to investigate the origin of low thermal conductivity.…
Atmospheric refraction affects to various degrees exoplanet transit, lunar eclipse, as well as stellar occultation observations. Exoplanet retrieval algorithms often use analytical expressions for the column abundance along a ray traversing…
The analysis of the electronic surface properties of transition metal oxides being key materials for future nanoelectronics requires a direct characterization of the conductivity with highest spatial resolution. Using local conductivity…
An important yet challenging aspect of atomistic materials modeling is reconciling experimental and computational results. Conventional approaches involve generating numerous configurations through molecular dynamics or Monte Carlo…