Related papers: Ordering effects in 2D hexagonal systems of binary…
We have compared the ground-state energy of several observed or proposed " 2 \sqrt{2} x 2 \sqrt{2} oxygen (O) ordered superstructures " (from now on HS), with those of "chain superstructures" (CS) (in which the O atoms of the basal plane…
U-based binary alloys have been widely adopted in fast nuclear reactors, but their stability under extreme conditions of high-pressure is almost unknown, mounting up to latent risk in applications. Here, possible ordered phases in U-Zr…
The electronic properties of one-dimensional clusters of N atoms or molecules have been studied. The model used is similar to the Kronig-Penney model with the potential offered by each ion being approximated by an attractive delta function.…
Nucleon-nucleon (NN) forces from chiral perturbation theory at next-to-leading (NLO) and next-to-next-to-leading order (NNLO) are applied to systems with two, three and four nucleons. At NNLO, we consider two versions of the chiral…
We study phase segregation in a model alloy undergoing both ordering and decomposition, using computer simulations of Kawasaki exchange dynamics on a square lattice. Following a quench into the miscibility gap we observe an early stage in…
The primary challenge of density-functional-theory exploration of alloy systems concerns the size of computational model. Small alloy models can hardly exhibit the chemical disorder properly, while large models induce difficulty in sampling…
We review recently developed two-step approach for description of electronic and magnetic properties of a new class of materials, the diluted magnetic semiconductors. In the first step we construct, on the basis of the state-of-the-art…
Alchemical perturbation density functional theory has been shown to be an efficient and computationally inexpensive way to explore chemical compound space. We investigate approximations made, in terms of atomic basis sets and perturbation…
Dense stellar systems such as globular clusters are believed to harbor merging binary black holes (BHs). The evolution of such binaries is driven by interactions with other stars, most notably, binary-single interactions. Traditionally,…
A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…
Interfacial segregation and chemical short-range ordering influence the behavior of grain boundaries in complex concentrated alloys. In this study, we use atomistic modeling of a NbMoTaW refractory complex concentrated alloy to provide…
The compound La1-xSrxMnO3 exhibits a charge order (CO) state at $x\approx 1/8$ and $T<T_{co}$, which recalls the CO state with a decrease in the temperature of the superconducting transition, $T_c$, observed in all cuprates at this doping…
Ordering processes in fcc-alloys with composition A_3B (like Cu_3Au, Cu_3Pd, CoPt_3 etc.) are investigated by Monte Carlo simulation within a class of lattice models based on nearest-neighbor (NN) and second-neighbor (NNN) interactions.…
Theoretical analysis of the electronic structure of the high-entropy-type superconductor (ScZrNb)$_{1-x}$(RhPd)$_x$, $x \in (0.35, 0.45)$ is presented. The studied material is a partially ordered CsCl-type structure, with two sublattices,…
We present a perspective on the recent discoveries of possible charge ordering in underdoped Bi_2Sr_2CaCu_2O_{8+\delta} and Na_xCa_{2-x}CuO_2Cl_2 by high-resolution scanning tunnelling spectroscopy.
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…
The unique optical and electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) make them promising materials for applications in (opto-)electronics, catalysis and more. Specifically, alloys of 2D TMDs have broad…
We theoretically study the randomly positioned two-dimensional system of interacting magnetic dipoles representing the monolayer arrays of single-domain particles. It is showed the onset of the dipolar in-plane superferromagnetic ordering…
Traditional metallic alloys are mixtures of elements where the atoms of minority species tend to distribute randomly if they are below their solubility limit, or lead to the formation of secondary phases if they are above it. Recently, the…
For (CoCrFeMn)$_{100-x}$Al$_{x}$ high-entropy alloys, we investigate the phase evolution with increasing Al-content (0 $\le$ x $\le$ 20 at.%). From first-principles theory, the Al-doping drives the alloy structurally from FCC to BCC…