相关论文: Hydrogen and vacancy clustering in zirconium
The chemical and physical properties of molecular clusters can heavily depend on their size, which makes them very attractive for the design of new materials with tailored properties. Deriving the structure and dynamics of clusters is…
The behavior of the subsystem of hydrogen atoms of the KIO_3*HIO_3 crystal, whose IR absorption spectra exhibit equidistant submaximums in the vicinity of the maximums in the frequency range of stretching and bending vibrations of OH bonds,…
First principles calculations based on hybrid density functional theory have been used to study the electronic and geometric properties of armchair silicon and germanium nanotubes ranging from A (3, 3) through A (9, 9). The approach used is…
Hydrogen storage by physisorption in carbon based materials is hindered by low adsorption energies. In the last decade doping of carbon materials with alkali, earth alkali or other metal atoms was proposed as a means to enhance adsorption…
The early stages of heavy ion collisions are dominated by high density systems of gluons that carry each a small fraction $x$ of the momenta of the colliding nucleons. A distinguishing feature of such systems is the phenomenon of…
Since the structural transformations observed in water-ethanol binary mixtures are apparently driven by relatively weak intermolecular forces (like hydrophobicity and hydrogen bonding) that often cooperate to form self assembled structures,…
Recent theoretical studies predict that the inner regions of galaxy clusters may have an enhanced helium abundance due to sedimentation over the cluster lifetime. If sedimentation is not suppressed (e.g., by tangled magnetic fields), this…
The stability and formation mechanism of the defects relevant to silicon and carbon vacancies at the 4H-SiC(000$\bar{1}$)/SiO$_2$ interface after wet oxidation are investigated by first-principles calculation based on the density functional…
In this work we study the stabilization of the orthorhombic phases in small Hf0.5Zr0.5O2 nanoparticles (average size ~ 7 nm) annealed under different oxygen partial pressures. Concentration of the oxygen vacancies, which is determined by…
We investigate the effects of heterogeneous (spatially varying) activity in a hydrodynamical model for dense bacterial suspensions, confining ourselves to experimentally realizable, simple, quenched, activity patterns. We show that the…
Using ab-initio electronic structure methods we have investigated the ground state structures and properties of neutral and charged SiH$_{m}$(m=1-4) and Si$_{2}$H$_{n}$(n=1-6) clusters which are produced in the plasma enhanced chemical…
The Red cell-Hb-CSF functions as a sensor adapting response to Hb heterotropic equilibriums. At the lungs O2 and Mg2+, each one increasing affinity for the other stabilize the relax (R) form [(O2)4Hb(Mg)2].(H2O)R. At tissue level, the…
We use accurate first principles methods to study the network dynamics of hydrogenated amorphous silicon, including the motion of hydrogen. In addition to studies of atomic dynamics in the electronic ground state, we also adopt a simple…
We report the first six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption. Using a potential energy surface obtained by density functional theory calculations, we show that the initial decrease…
Point defects such as interstitial atoms are known to be attracted to screw dislocations. Understanding these interaction mechanisms is key to predicting the plasticity of real materials. Using a new machine learning interatomic potential…
How fast must an oriented collection of extensile swimmers swim to escape the instability of viscous active suspensions? We show that the answer lies in the dimensionless combination $R=\rho v_0^2/2\sigma_a$, where $\rho$ is the suspension…
Iron based industrial steels typically contain a large number of alloying elements, even so-called low alloyed steels. Under irradiation, these alloying elements form clusters that have a detrimental impact of the mechanical properties of…
Heavy particles suspended in a turbulent flow settle faster than in a still fluid. This effect stems from a preferential sampling of the regions where the fluid flows downward and is quantified here as a function of the level of turbulence,…
Large-scale bulk motions and hydrodynamic turbulence in the intergalactic gas inside clusters of galaxies significantly broaden X-ray emission lines. For lines of heavy ions (primarily helium-like and hydrogen-like iron ions), the…
The hydrocyclone is a tool used in different fields but mostly in mining industries to separate minerals. The minerals are put in a liquid or in a stable suspension of a chosen density which must be less than the density of the heavier…