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Consistently atomistic understanding of the mechanism behind the intriguing behavior of low-dimensional systems including monatomic chains, hollow tubes, surface skins, nanocavities, nanowires, and nanograins has long been a high challenge.…
We have used density functional perturbation theory to investigate the stiffness of interatomic bonds in small clusters of Si, Sn and Pb. As the number of atoms in a cluster is decreased, there is a marked shortening and stiffening of…
Spontaneous emission (SE) from a two-level atom in a photonic crystal (PC) with anisotropic one-band model is investigated using the fractional calculus. Analytically solving the kinetic equation in terms of the fractional exponential…
Surprisingly large spontaneous electric dipole moments recently observed in homonuclear niobium clusters below 100 K (Moro el. al. Science 300, 1265 (2003)) are explained using first-principles electronic structure calculations. The…
The formation process of core-shell bimetallic nanoparticles synthesized by sputtering onto a substrate is observed in real time using an originally developed acoustic technique. The technique enables us to evaluate the structural change of…
Fractionation is necessary for self-assembly in multicomponent mixtures. Here, reversible fractionation and crystallization are realized and studied in a two-dimensional binary colloids which is supersaturated by enhancing the attraction…
Diffusion is often accompanied by a reaction or sorption which can induce temperature inhomogeneities. Monte Carlo simulations of Lennard-Jones atoms in zeolite NaCaA are reported with a hot zone presumed to be created by a reaction. Our…
We report results from the molecular dynamics simulations of a binary colloidal mixture subjected to an external potential barrier along one of the spatial directions at low volume fraction, {\phi} = 0.2. The variations in the asymmetry of…
Kinetic Monte Carlo approach is developed to study aspects of sintering of dispersed nanoparticles of bimodal size distributions. We explore mechanisms of neck development when sintering is initiated at elevated temperatures for nanosize…
Two porous carbon-based samples doped with Au and Co are investigated. The neutron diffraction study reveals an amorphous structure of both samples. The Co-doped sample exhibits a long-range ferromagnetic (FM) ordering at 2.6 K. The NMR…
Quantum Monte Carlo simulations of a two-component Bose mixture of trapped dipolar atoms of identical masses and dipole moments, provide numerical evidence of de-mixing at low finite temperatures. De-mixing occurs as a consequence of…
With scanning tunneling microscopy, we study the very early stage of Si deposition on a Pb monolayer covered Si(111) surface. We find a special type of Si magic clusters which are highly mobile on the defect-free surface but may be trapped…
Molecular dynamics simulations of crack propagation are performed for two extreme cases of complex metallic alloys (CMAs): In a model quasicrystal the structure is determined by clusters of atoms, whereas the model C15 Laves phase is a…
We introduce a simplified method to model the interatomic interactions of high entropy alloys based on a lookup table of cluster energies. These interactions are employed in replica exchange Monte Carlo simulations with histogram analysis…
We examine binary mixtures of superparamagnetic colloidal particles confined to a two-dimensional water-air interface both by real-space experiments and Monte-Carlo computer simulations at high coupling strength. In the simulations, the…
Metropolis Monte Carlo simulations of the eutectic NaK alloy are performed using the Second Moment Approximation (SMA) model potential across a wide range of temperatures at constant pressure. The alloy structure and thermodynamics are…
The melting of a binary system of charged particles confined in a {\it quasi}-one-dimensional parabolic channel is studied through Monte Carlo simulations. At zero temperature the particles are ordered in parallel chains. The melting is…
We present molecular dynamics (MD) simulations results for dense fluids of ultrasoft, fully-penetrable particles. These are a binary mixture and a polydisperse system of particles interacting via the generalized exponential model, which is…
We report on an experimental study of small cluster dynamics during the coarsening process in driven granular submonolayers of 120mkm bronze particles. The techniques of electrostatic and vertical mechanical vibration were employed to…
The discovery of complex concentrated alloys has unveiled materials with diverse atomic environments, prompting the exploration of solute segregation beyond dilute alloys. Data-driven methods offer promising for modeling segregation in such…