Related papers: High-precision molecular dynamics simulation of UO…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Understanding the dispersion process of supported catalysts is crucial for synthesizing atomic-level dispersed catalysts and precisely manipulating their chemical state. However, the underlying dispersion mechanism remains elusive due to…
The collective dynamics in liquid water is an active research topic experimentally, theoretically and via simulations. Here, ab initio molecular dynamics simulations are reported in heavy and ordinary water at temperature 323.15 K, or…
We studied the dynamical properties of Au using our previously developed tight-binding method. Phonon-dispersion and density-of-states curves at T=0 K were determined by computing the dynamical-matrix using a supercell approach. In…
Our recent modelling works and corresponding numerical simulations realized to describe the UO2 oxidation processes confirm the theory showing that an applied mechanical strain can strongly affect the local oxygen diffusion in a stressed…
We have performed quasielastic and inelastic neutron scattering (QENS and INS) measurements from 300 K to 1173 K to investigate the Na-diffusion and underlying host dynamics in Na2Ti3O7. The QENS data show that the Na atoms undergo…
We investigate quasiparticle relaxation dynamics in URu$_{2-x}$Fe$_{x}$Si$_{2}$ single crystals using ultrafast optical-pump optical-probe (OPOP) spectroscopy as a function of temperature ($T$) and Fe substitution ($x$), crossing from the…
Molecular oxygen has been the subject of many observational searches as chemical models predicted it to be a reservoir of oxygen. Although it has been detected in two regions of the interstellar medium, its rarity is a challenge for…
Particle transport, acceleration and energisation are phenomena of major importance for both space and laboratory plasmas. Despite years of study, an accurate theoretical description of these effects is still lacking. Validating models with…
Self-diffusion parameters in stoichiometric B2-NiAl solid state crystals were estimated by molecular statics/dynamics simulations with the study of required simulation time to stabilise diffusivity results. An extrapolation procedure to…
The electronic structure of the ferromagnetic semiconductor EuO is investigated by means of spin- and angle-resolved photoemission spectroscopy (spin-ARPES) and density functional theory. EuO exhibits unique properties of hosting both…
Oxygen vacancies are introduced in the RuO2 and possibly CuO2 planes of RuSr2GdCu2O8 by annealing in vacuum above 600 K. The diffusive jumps of the O vacancies are accompanied by a reorientation of the local distortion, and are probed by…
Atomic vibrational dynamics in cuprite, Cu2O, was studied by inelastic neutron scattering and molecular dynamics (MD) simulations from 10 K to 900 K. Above 300 K, a diffuse inelastic intensity (DII) appeared, obscuring the high-energy…
The self-diffusion process in a dense liquid is influenced by collective particle movements. Extensive molecular dynamics simulations for liquid aluminium and rubidium evidence a crossover in the diffusion coefficient at about $1.4$ times…
UO2 doped with parts per million Cr2O3 powder is considered a potential near term accident tolerant fuel candidate. Here, the results of decades of industry and academic research into Cr-doped UO2 are analyzed and their shortcomings are…
We propose an analytical model and perform numerical simulations to study the time distribution of the characteristic muonic oxygen X-ray emission following muon transfer from muonic hydrogen to oxygen in a $H_2+O_2$ gas mixture. The model…
Oxyhydrides represent a new class of functional materials, yet the synthesis of dense polycrystals or single-crystals suitable for transport studies remains a significant challenge due to hydrogen desorption at elevated temperatures. The…
To simulate the transient enhanced diffusion near the surface or interface, a set of equations describing the impurity diffusion and quasichemical reactions of dopant atoms and point defects in ion-implanted layers is proposed and analyzed.…
Silicon, despite its abundance and high energy density, remains underexplored as a carbon-free fuel, with limited data available on its combustion characteristics. In this work, the combustion behaviour of silicon particles is examined…
The results of DFT supercell calculations of oxygen behavior upon the UN (001) and (110) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration, incorporation into the surface N vacancies on (001) and…