Related papers: Composition-induced structural transitions in mixe…
We investigate the influence of static correlations beyond the pair level on the dynamics of selected model glass-formers. We compare the pair structure, angular distribution functions, and statistics of Voronoi polyhedra of two well-known…
We calculate the cohesive energies of Fe-based glass-forming alloys in the B-Fe-Y-Zr quaternary system. Our {\it ab-initio} calculations fully relax atomic positions and lattice parameters yielding enthalpies of mixing at T=0K. We examine…
The solid solution Ga1-xGexV4S8 (x = 0 - 1) was synthesized by solid state reactions and characterized by temperature-dependent x-ray powder diffraction and static magnetic susceptibility measurements. The compounds crystallize in the cubic…
We report on the structures of aluminum hydrides derived from a tetrahedral aluminum Al4 cluster using ab initio quantum chemical calculation. Our calculation of binding energies of the aluminum hydrides reveals that stability of these…
Structure factors for Cax/2AlxSi1-xO2 glasses (x=0,0.25,0.5,0.67) extended to a wave vector of magnitude Q= 40 1/A have been obtained by high-energy x-ray diffraction. For the first time, it is possible to resolve the contributions of Si-O,…
High-entropy oxides (HEOs) are a promising class of multicomponent ceramics with tunable structural and electronic properties. In this study, we investigate the local electronic structure of rare-earth HEOs in the (Ce, Sm, Pr, La, Y)O2…
We have located the global minimum for all lead clusters with up to 160 atoms using a glue potential to model the interatomic interactions. The lowest-energy structures are not face-centred cubic as suggested previously. Rather, for N<40…
Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system…
Magic-size clusters are ultra-small colloidal semiconductor systems that are intensively studied due to their monodisperse nature and sharp UV-vis absorption peak compared with regular quantum dots. However, the small size of such clusters…
The performance of irregular phased array architectures is assessed in the context of multi-user multiple-input multiple-output (MU-MIMO) communications operating beyond 100 GHz. Realizing half-wavelength spaced planar phased arrays is…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…
A cubic structure of polymer colloid complexes is studied. The technique of the research includes i) an analysis of well-known literature SAXS data; on this base, at some assumptions, ii) constructing a simple model to estimate geometric…
In binary metallic systems like the Pd--Er alloys charged with hydrogen the observed structure evolution exhibits complex dynamics. It is characterized by non-monotonic time variations in an Er-rich fraction respect with an Er-poor fraction…
Zinc and cadmium clusters interacting with a Gupta potential have previously been identified as prototypical metallic systems that exhibiting disordered cluster structures. Here, putative global minima of the potential energy have been…
We study an alloy system where short-ranged, thermally-driven diffusion competes with externally imposed, finite-ranged, athermal atomic exchanges, as is the case in alloys under irradiation. Using a Cahn-Hilliard-type approach, we show…
Mixtures of bare atomic nuclei on a nearly uniform degenerate electron background are a realistic model of matter in the interior of white dwarfs. Despite tremendous progress in understanding their phase diagrams achieved mainly via…
An approach based on He scattering is used to develop an atomic-level structural model for an epitaxially grown disordered sub-monolayer of Ag on Pt(111) at 38K. Quantum scattering calculations are used to fit structural models to the…
The recent study of viscoelastic amorphous oxychloride electrolytes has opened up a new field of research for solid-state electrolytes. In this work, we chose Li-Al-O-Cl system containing disordered structures with varying O/Cl ratio and…
Three different special quasirandom structures (SQS) of the substitutional hcp $A_{1-x}B_x$ binary random solutions ($x=0.25$, 0.5, and 0.75) are presented. These structures are able to mimic the most important pair and multi-site…