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Growth and structures of crystals in the model of Al obtained in results of isothermal annealing after quick cooling to certain temperatures are studied by the method of molecular dynamics applying the known potential of EAM type. The…
Semiconductor nanoplatelets possess exceptional optical properties that make them promising candidates for next-generation optoelectronic applications. However, unlike quantum dots where absorption spectroscopy alone can determine both size…
The sol-gel silica glasses doped with copper selenide nanoparticles were studied through small-angle neutron scattering (SANS) and transmission electron microscopy. SANS intensities demonstrate the complicated dependence on the scattering…
The optical properties of a concentric nanometer-sized spherical shell comprised of an (active) 3-level gain medium core and a surrounding plasmonic metal shell are investigated. Current research in optical metamaterials has demonstrated…
Site-occupancy disorder, defined as the non-periodic occupation of lattice sites in a crystal structure, is a ubiquitous phenomenon in solid-state physics and chemistry. Examples are mineral solid solutions, synthetic non-stoichiometric…
We study the equilibrium phase diagram of a generalized ABC model on an interval of the one-dimensional lattice: each site $i=1,...,N$ is occupied by a particle of type $\a=A,B,C,$ with the average density of each particle species…
In this paper we analyse both the dynamics and the high density physics of the infinite dimensional lattice gas model for random heteropolymers recently introduced in \cite{jort}. Restricting ourselves to site-disordered heteropolymers, we…
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…
Constituting a part of odd electrons that are excluded from the covalent bonding, effectively unpaired electrons are posed by the singlet instability of the single-determinant broken spin-symmetry unrestricted Hartree-Fock (UBS HF) SCF…
Inelastic X-ray scattering data have been collected for liquid sodium at T=390 K, i.e. slightly above the melting point. Owing to the very high instrumental resolution, pushed up to 1.5 meV, it has been possible to determine accurately the…
Long range order and symmetry in heterogeneous materials architected on crystal lattices lead to elastic and inelastic anisotropies and thus limit mechanical functionalities in particular crystallographic directions. Here, we present a…
Nanoparticles have become increasingly interesting for a wide range of applications, because in principle it is possible to tailor their properties by controlling size, shape and composition. One of these applications is heterogeneous…
High-entropy alloys (HEAs) are materials that consist of equimolar or near-equimolar multiple principal components but tend to form single phases, which is a new research topic in the field of metallurgy, have attracted extensive attention…
A continuum theory is employed to numerically study the equilibrium orientation and defect structures of a circular cylindrical particle with flat ends under a homeotropic anchoring condition in a uniform nematic medium. Different aspect…
The interplay of nematic order and phase separation in solutions of semiflexible polymers in solvents of variable quality is investigated by density functional theory (DFT) and molecular dynamics (MD) simulations. We studied coarse-grained…
Microstructure, phase transitions, electrical conductivity, and optical and electrooptical properties of multiwalled carbon nanotubes (NTs), dispersed in the cholesteric liquid crystal (cholesteryl oleyl carbonate, COC), nematic 5CB and…
There is a correspondence between integrable lattice models of statistical mechanics and discrete integrable equations which satisfy multidimensional consistency, where the latter may be found in a quasi-classical expansion of the former.…
The deformation of an initially spherical capsule, freely suspended in simple shear flow, can be computed analytically in the limit of small deformations [D. Barthes-Biesel, J. M. Rallison, The Time-Dependent Deformation of a Capsule Freely…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
Plastic deformations in body-centered-cubic (BCC) crystals have been of critical importance in diverse engineering and manufacturing contexts across length scales. Numerous experiments and atomistic simulations on BCC crystals reveal that…