Related papers: First-principles molecular dynamics study of deute…
In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…
We have studied low-temperature magnetic properties as well as high-temperature lithium ion diffusion in the battery cathode materials LixNi1/3Co1/3Mn1/3O2 by the use of muon spin rotation/relaxation. Our data reveal that the samples enter…
The dynamic structure factor is the quantity, which can be measured by means of Brillouin light-scattering as well as by means of inelastic scattering of neutrons and X-rays. The spectral (or frequency) moments of the dynamic structure…
Several static and dynamic properties of liquid silicon near melting have been determined from an orbital free {\em ab-initio} molecular dynamics simulation. The calculated static structure is in good agreement with the available X-ray and…
Deuterium fractionation provides a window to the thermal history of volatiles in the solar system and protoplanetary disks. While evidence of active molecular deuteration has been observed towards a handful of disks, it remains unclear…
The origin of the dramatic changes in the behavior of liquids as they approach their vitreous state - increases of many orders of magnitude in transport properties and dynamic time scales - is a major unsolved problem in condensed matter.…
Fusion energy stands out as a promising alternative for a future decarbonised energy system. To be sustainable, future fusion nuclear reactors will have to produce their own tritium. In the so-called breeding blanket of a reactor, the…
We present scattering cross sections $\sigma_\text{scatt}$ of ultracold neutrons (UCN) in liquid deuterium at T = 20.6 K, as recently measured by means of a transmission experiment. The indispensable thorough raw data treatment procedure is…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
The stable isotopologues of water have been used in atmospheric and climatic studies for over fifty years, because the temperature-dependent preferential condensation of heavy isotopologues during phase changes makes them useful diagnostics…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
The design of moderators and cold sources of neutrons is a key point in research-reactor physics, requiring extensive knowledge of the scattering properties of very important light molecular liquids such as methane, hydrogen and their…
Transport properties of dense liquid helium under the conditions of planet's core and cool atmosphere of white dwarfs have been investigated by using the improved centroid path-integral simulations combined with density functional theory.…
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…
First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…
Aims. We aim to improve a previous model for the prediction of column densities and deuterium fractions of non- and singly deuterated methanol. Thereby, we try to identify crucial chemical and physical parameters, for which the study of…
Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum to investigate the processes associated with plastic deformation for strains up to 100%. We use initial atomic…
Steel is a key structural material because of its considerable strength and ductility. However, when exposed to hydrogen, it is prone to embrittlement. Mechanistic understanding of the origin of hydrogen embrittlement is hampered by the…
We report the first measurements of the dynamics of liquid germanium (l-Ge) by quasi-elastic neutron scattering on time-of-flight and triple-axis spectrometers. These results are compared with simulation data of the structure and dynamics…