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We address finite crystallization in two dimensions in the presence of a flat crystalline substrate. Particles interact through short-range two- and three-body potentials favoring local square-lattice arrangements. An additional interaction…
We investigated regular black holes with fuzzy sources in three and four dimensions. The density distributions of such fuzzy sources are inspired by noncommutative geometry and given by Gaussian or generalized Gaussian functions. We…
We study with molecular dynamics simulations of a generic bead-spring model the cyclic crazing behaviour of glassy polymers. The aim is to elucidate the mechanical response of sole fibrillated craze matter as well as its interaction with…
Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first principles molecular dynamics, we perform a systematic…
Moir\'e superlattices - periodic orbital overlaps and lattice-reconstruction between sites of high atomic registry in vertically-stacked 2D layered materials - are quantum-active interfaces where non-trivial quantum phases on novel…
Minimal models of active Brownian colloids consisting of self-propelled spherical particles with purely repulsive interactions have recently been identified as excellent quantitative testing grounds for theories of active matter and have…
We have studied the shock-induced phase transition from fullerite to a dense amorphous carbon phase by tight-binding molecular dynamics. For increasing hydrostatic pressures P, the C60-cages are found to polymerise at P<10 GPa, to break at…
The appearance of segregated wurtzite Mg$_x$Zn$_{1-x}$O with low Mg content in thin films with $x>0.3$ affected by phase separation, cannot be reliably probed with crystallographic techniques owing to its embedded nanocrystalline…
Features of the angular distributions of accelerated atomic projectiles at grazing angles of incidence on the crystal surface are studied by using the computer simulation. The interaction between the projectiles and the crystal-lattice…
The electronic properties of van der Waals (vdW) structures can be substantially modified by the moire superlattice potential, which strongly depends on the twist angle among the compounds. In twisted bilayer graphene (TBG), two low-energy…
Changes in the mechanical properties of granular materials, induced by variations in the intrinsic compressibility of the particles, are investigated by means of numerical simulations based on the combination of the Finite Element and…
We consider the evolution of $N$ bosons interacting with a repulsive short range pair potential in three dimensions. The potential is scaled according to the Gross-Pitaevskii scaling, i.e. it is given by $N^2V(N(x_i-x_j))$. We monitor the…
We have studied the structure and free energy landscape of a semi-flexible lattice-polymer in the presence of a surface. At low temperatures coexistence of two-dimensional integer-folded crystals is observed. As the temperature is increased…
Colloidal and other granular media experience a transition to rigidity known as jamming if the fill fraction is increased beyond a critical value. The resulting jammed structures are locally disordered, bear applied loads inhomogenously,…
The structural inversion asymmetry-induced spin-orbit interaction of conduction band electrons in zinc-blende and wurtzite semiconductor structures is analysed allowing for a three-dimensional (3D) character of the external electric field…
Collagen is a key structural protein in the human body, which undergoes mineralization during the formation of hard tissues. Earlier studies have described the mechanical behavior of bone at different scales highlighting material features…
Recently, there is an increasing renewed interest in 2D magnetism such as Van der Waals magnets. The physics of 2D magnetism and ultra-thin magnetic films has a long history. This chapter is a review devoted to some fundamental theoretical…
The behavior of nanostructures under high strain-rate conditions has been object of theoretical and experimental investigations in recent years. For instance, it has been shown that carbon and boron nitride nanotubes can be unzipped into…
The Washburn law has always played a critical role for ceramics. In the microscale, surface forces take over volume forces and the phenomenon of spontaneous infiltration in narrow interstices becomes of particular relevance. The Lattice…
Graphene and some graphene like two dimensional materials; hexagonal boron nitride (hBN) and silicene have unique mechanical properties which severely limit the suitability of conventional theories used for common brittle and ductile…