Related papers: Composition-induced structural transitions in mixe…
The structural properties of the simulated $\rm Cu_{\alpha}Zr_{1-\alpha}$ glassy alloys are studied in the wide range of the copper concentration $\alpha$ to clarify the impact of the composition on the number density of the icosahedral…
As approaching the glass transition, particle motion in liquids becomes highly heterogeneous and regions with virtually no mobility coexist with liquid-like domains. This complex dynamics is believed to be responsible for different…
Multilevel self-assembly involving small structured groups of nano-particles provides new routes to development of functional materials with a sophisticated architecture. Apart from the inter-particle forces, the geometrical shapes and…
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…
The crystal structures of the triangular lattice, layered anhydrous alums KCr(SO4)2, RbCr(SO4)2 and KAl(SO4)2 are characterized by X-ray and neutron powder diffraction at temperatures between 1.4 and 773 K. The compounds all crystallize in…
Molecular dynamics simulations are performed to investigate heterogeneous dynamics in amorphous glassy materials under oscillatory shear strain. We consider three-dimensional binary Lennard-Jones mixture well below the glass transition…
We study the relationship between local structural ordering and dynamical heterogeneities in a model glass-forming liquid, the Wahnstrom mixture. A novel cluster-based approach is used to detect local energy minimum polyhedral clusters and…
In order to study the magnetic and crystal structures in the Nd{1-x}Sr{x}MnO{3} system, we have peformed neutron diffraction measurements on melt-grown polycrystalline samples with 0.49 < x < 0.75. As a function of hole concentration x, the…
Global optimization is an active area of research in atomistic simulations, and many algorithms have been proposed to date. A prominent example is basin hopping Monte Carlo, which performs a modified Metropolis Monte Carlo search to explore…
A new amorphous alloy system $(TiZrNbCu)_{1-x}Co_x$ covering a broad composition range from the high-entropy (HEA) to Co rich alloys (x$\leqslant$ 0.43) has been fabricated, characterized and investigated. A comprehensive study of the…
We present an operational method to determine the 'locally preferred structure'' of model liquids, a notion often put forward to explain supercooling of a liquid and glass formation. The method relies on finding the global minimum in the…
We present a force-biased Monte Carlo (FMC) method for structural modeling of transition metal clusters of Fe, Ni, and Cu with 5 to 60 atoms. By employing the Finnis-Sinclair potential for Fe and the Sutton-Chen potential for Ni and Cu, the…
Basin-Hopping (BH) or Monte-Carlo Minimization (MCM) is so far the most reliable algorithms in chemical physics to search for the lowest-energy structure of atomic clusters and macromolecular systems. BH transforms the complex energy…
Detailed investigations of structural, magnetic and electronic transport properties of hole-doped high-entropy rare-earth manganites are presented. The high-entropy samples (LaNdPrSmEu)$_{1-x}$Sr$_x$MnO$_3$ (0$\leq$\textit{x}$\leq$0.5),…
The heat capacity and isomer distributions of the 38 atom Lennard-Jones cluster have been calculated in the canonical ensemble using parallel tempering Monte Carlo methods. A distinct region of temperature is identified that corresponds to…
We perform density functional theory calculations using Gaussian atomic-orbital methods within the generalized gradient approximation for the exchange and correlation to study the interactions in the bare and hydrogenated platinum clusters.…
Using a combined quantum mechanical/classical method, we study the collisions of small Na clusters on large Ar clusters as a model for cluster deposit. We work out basic mechanisms by systematic variation of collision energy, system sizes,…
On the basis of microscopic statistical mechanics of simple liquids the orientational interaction between clusters consisting of a particle and its nearest neighbors is estimated. It is shown that there are ranges of density and temperature…
We examine in detail the causes of the structural transitions that occur for those small Lennard-Jones clusters that have a non-icosahedral global minima. Based on the principles learned from these examples we develop a method to construct…
We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to…