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We investigate the formation of cluster crystals with multiply occupied lattice sites on a spherical surface in systems of ultra-soft particles interacting via repulsive, bounded pair potentials. Not all interactions of this kind lead to…
The element of metastability is incorporated in the fluctuating nonlinear hydrodynamic description of the mode coupling theory (MCT) of the liquid-glass transition. This is achieved through the introduction of the defect density variable…
The critical properties of renormalizable O(N) field models are determined by means of the high order ($\geq 18$) behaviour of convergent linked cluster series on finite temperature lattices. It is shown that those models become weakly…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
Two-dimensional materials, such as transition metal dichalcogenides (TMDCs), have the potential to revolutionize the field of electronics and photonics due to their unique physical and structural properties. This research presents a novel…
The stability of the excitonic condensation at low temperature driven by a coupling of electrons to vibrational degrees of freedom in semimetal two-dimensional electronic system is discussed. In the framework of the unrestricted…
The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…
We present a mode locking (ML) phenomenon of vortex matter observed around the peak effect regime of 2H-NbSe$_2$ pure single crystals. The ML features allow us not only to trace how the shear rigidity of driven vortices persists on…
We follow the dynamic evolution of a cluster of Ising spins pointing up surrounded by other spins pointing down, on a lattice. The cluster represents a liquid drop. Under a microscopic point of view, the short range ferromagnetic coupling…
The dependence of the scaling properties of the structure factor on space dimensionality, range of interaction, initial and final conditions, presence or absence of a conservation law is analysed in the framework of the large-N model for…
The size-dependent phase stability of gamma-Al2O3 was studied by large-scale molecular dynamics simulations over a wide temperature range from 300 to 900 K. For the gamma-Al2O3 crystal, a bulk transformation to alpha-Al2O3 by an FCC-to-HCP…
We study the magnetization dynamics in a nanocontact magnetic vortex oscillators as function of temperature. Low temperature experiments reveal that the dynamics at low and high currents differ qualitatively. At low currents, we excite a…
A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…
The relaxation of twist in elastic filaments often drives conformational changes. We explore this paradigm using all-atom computations and report the formation of novel supercoiled shapes in individual carbon nanotubes (CNTs). Decreasing…
Tribological properties of materials play an important role in engineering applications. Up to now, a number of experimental studies have identified correlations between tribological parameters and the mechanical response. Using molecular…
Chemical reactions on metal surfaces are important in various processes such as heterogeneous catalysis and nanostructure growth. At moderate or lower temperatures, these reactions generally follow the minimum energy path and temperature…
The phase structure of three-dimensional Z(N>4) lattice gauge theories at finite temperature is investigated. Using the dual formulation of the models and a cluster algorithm we locate the critical points of the two transitions, determine…
The energetic properties of nuclear clusters inside a low-density, finite-temperature medium are studied with a Lattice Gas Model including isospin dependence and Coulomb forces. Important deviations are observed respect to the Fisher…
Order parameter fluctuations (the largest cluster size distribution) are studied within a three-dimensional bond percolation model on small lattices. Cumulant ratios measuring the fluctuations exhibit distinct features near the percolation…
Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately…