Related papers: Composition-induced structural transitions in mixe…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
We present a new theoretical framework for modelling the cluster growing process. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing…
Chemical short range order and topology of Ge$_{x}$Ga$_{x}$Te$_{100-2x}$ glasses was investigated by neutron- and x-ray diffraction as well as Ge and Ga K-edge extended x-ray absorption fine structure (EXAFS) measurements. Large scale…
In this paper, electron diffraction and optical methods are used together for the first time to study the problem of phase equilibrium in binary clusters of heavy rare gases. For the argon-xenon system, a new effect of its decay into pure…
Highly size-asymmetrical fluid mixtures arise in a variety of physical contexts, notably in suspensions of colloidal particles to which much smaller particles have been added in the form of polymers or nanoparticles. Conventional schemes…
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
We report our studies of the potential energy surface (PES) of selected binary Lennard-Jones clusters. The effect of adding selected impurity atoms to a homogeneous cluster is explored. Inherent structures and transition states are found by…
Size and composition of clusters produced by adiabatic expansion of binary gas mixtures (Ar-Kr, Kr-Xe, and N2-Ar) with various component concentrations are studied by using electron-diffraction technique. The resulting homogeneous and…
The structural properties of rare-gas clusters can be primarily described by a simple sphere packing model or by pairwise interactions. Remarkably, adding a single proton yields a large set of magic numbers that has remained unexplained. In…
Deterministic control of the layering configuration of two-dimensional quantum materials plays a central role in studying their emergent electronic properties. Here we demonstrate in-situ control over competing stacking configurations in…
We present Molecular Dynamics (MD), Quasi Harmonic Lattice Dynamics (QHLD) and Energy Minimization (EM) calculations for the crystal structure of Ne, Ar, Kr and Xe as a function of pressure and temperature. New Lennard-Jones (LJ) parameters…
Solute clusters affect the physical properties of alloys. Knowledge of the atomic structure of solute clusters is a prerequisite for material optimisation. In this study, solute clusters in a rapid-hardening Al-Cu-Mg alloy were…
The distribution of holes in Sr$_{14-x}$Ca$_x$Cu$_{24}$O$_{41}$ (SCCO) is revisited with semi-emperical reanalysis of the x-ray absorption (XAS) data and exact-diagonalized cluster calculations. A new interpretation of the XAS data leads to…
Several commonly observed physical and biological systems are arranged in shapes that closely resemble an honeycomb cluster, that is, a tessellation of the plane by regular hexagons. Although these shapes are not always the direct product…
The structure of evaporated amorphous Ge$_x$Sb$_x$Te$_{100-2x}$ ($x =$ 6, 9, 13) alloys was investigated by neutron diffraction, X-ray diffraction and extended X-ray absorption spectroscopy (EXAFS) at the Ge, Sb and Te K-edges. Large scale…
The role of the potential energy landscape in determining the relaxation dynamics of model clusters is studied using a master equation. Two types of energy landscape are examined: a single funnel, as exemplified by 13-atom Morse clusters,…
We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular dynamics within the framework of density functional theory. The isomers studied are the…
The structural properties of the $Zn_xMg_{1-xS_ySe_{1-y}}$ solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte Carlo simulations. We determine the phase diagram of the…
Using molecular dynamics simulations with embedded atom model potential, we study structural evolution of ${\rm Cu_{64.5}Zr_{35.5}}$ alloy during the cooling in a wide range of cooling rates $\gamma\in(1.5\cdot 10^{9},10^{13})$ K/s.…
Phase-change materials (PCMs) such as Ge-Sb-Te alloys are widely used in non-volatile memory applications due to their rapid and reversible switching between amorphous and crystalline states. However, their functional properties are…