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Silicon nanocrystals with diameters between 1 and 3 nm and surfaces passivated by chlorine or a mixture of chlorine and hydrogen were modeled using density functional theory, and their properties compared with those of fully hydrogenated…
Morphology and its stability are essential features to address physicochemical properties of metallic nanoparticles. By means of Molecular Dynamics based simulations we show a complex dependence on the size and material of common structural…
We perform numerical simulations in the close vicinity of a slowly rotating young stellar object. Using our own resistive MHD Zeus347 code in 2D axisymmetry, magnetospheric interaction experiences four robust stages in evolution.…
Shell structure in the single particle spectrum of deformed harmonic oscillator potentials when a term proportional to $(\vec L)^2$ is added is analyzed for a large particle number. A scaling law which gives a dividing line between regular…
We study the effect of nanowire shape on mechanical properties and deformation behaviour of Cu nanowires using atomistic simulations. Simulations were carried out on $[100]$ nanowires with different shapes such as triangular, square,…
We discuss structural correlations in mixtures of free polymer and colloidal particles based on a microscopic, 2-component liquid state integral equation theory. Whereas in the case of polymers much smaller than the spherical particles the…
Zirconium alloys are used as nuclear fuel cladding material due to their mechanical and corrosion resistant properties together with their favorable cross-section for neutron scattering. At running conditions, however, there will be an…
The microscopic mechanism leading to stabilization of cubic and tetragonal forms of zirconia (ZrO$_2$) is analyzed by means of a self-consistent tight-binding model. Using this model, energies and structures of zirconia containing different…
Computer simulations suggest that ultrathin metal wires should develop exotic, non-crystalline stable atomic structures, once their diameter decreases below a critical size of the order of a few atomic spacings. The new structures, whose…
A kinetic Monte Carlo approach is applied to study physical mechanisms responsible for the breakup of nanowires with the diamond cubic crystal structure into a chain of nanoparticles discovered in preceding experiments on Silicon nanowires.…
The potential for application of magnetic skyrmions in high density storage devices provides a strong drive to investigate and exploit their stability and manipulability. Through a three-dimensional micromagnetic hysteresis study, we…
The long-term safety of water-based nuclear reactors relies in part on the reliability of zirconium-based nuclear fuel. Yet the progressive ingress of hydrogen during service makes zirconium alloys subject to delayed hydride cracking. Here,…
Magnetic cylindrical nanowires are very fascinating objects where the curved geometry allows many novel magnetic effects and a variety of non-trivial magnetic structures. Micromagnetic modelling plays an important role in revealing the…
A two-dimensional system of soft particles interacting via a two-length-scale potential is studied. Density functional theory and Brownian dynamics simulations reveal a fluid phase and two crystalline phases with different lattice spacing.…
Deformations that conserve the parallelism and the distances --between layers, in smectic phases; between columns, in columnar phases-- are commonplace in liquid crystals. The resulting deformed textures have the same mass density as in the…
Growth of catalyst-free AlxGa1-xN (0.15<x<0.50)/GaN nanowires by plasma assisted molecular beam epitaxy is thoroughly structural and chemical analyzed by using transmission electron microscopy related techniques. We found that well-defined…
Recent experiments on hydrogenated amorphous silicon using infrared absorption spectroscopy have indicated the presence of mono- and divacancy in samples for concentration of up to 14\% hydrogen. Motivated by this observation, we study the…
Deformation properties of multi-wall gold nanowires under compressive loading are studied. Nanowires are simulated using a realistic many-body potential. Simulations start from cylindrical fcc(111) structures at T=0 K. After annealing…
We show that skyrmions arising from compact five dimensional models have stable sizes. We numerically obtain the skyrmion configurations and calculate their size and energy. Although their size strongly depends on the magnitude of localized…
The nanostructure of hydrogenated amorphous silicon (a Si:H) is studied by a combination of small-angle X-ray (SAXS) and neutron scattering (SANS) with a spatial resolution of 0.8 nm. The a-Si:H materials were deposited using a range of…