Related papers: Ordering effects in 2D hexagonal systems of binary…
We present theoretical studies of morphology, stability, and electronic structure of monolayer hexagonal CBN alloys with rich content of h-BN and carbon concentration not exceeding 50 %. Our studies are based on the bond order type of the…
Short-range order (SRO) in disordered alloys is typically interpreted as competition between chemical effect of negative (or positive) energy gain by mixing constituent elements and geometric effects comes from difference in effective…
Lateral microsegregation in a monolayer of a binary mixture of particles or macromolecules is studied by MD simulations in a generic model with the interacting potentials inspired by effective interactions in biological or soft-matter…
This paper studies short-range order (SRO) in the semiconductor alloy (GaN)$_{1-x}$(ZnO)$_x$. Monte Carlo simulations performed on a density functional theory (DFT)-based cluster expansion model show that the heterovalent alloys exhibit…
The functional properties of semiconductors are typically controlled by tailoring their chemical composition and their state of strain, and by controlling their long-range structural order, including the presence of extended defects such as…
The presence of short-range chemical order can be a key factor in determining the mechanical behavior of metals, but directly and unambiguously determining its distribution in complex concentrated alloy systems can be challenging. Here, we…
We employ a machine-learning force field, trained by a neural network (NN) with bispectrum coefficients as descriptors, to investigate the short-range order (SRO) influences on the BCC NbMoTaW alloy strengthening mechanism. The NN…
Distribution of Cr atoms in Fe_{100-x}Cr_x alloys with x \le 25 within the first two coordination shells, 1NN-2NN, around probe 57Fe atoms was studied by means of the M\"ossbauer Spectroscopy. Clear evidence was found that the distribution…
Recent developments in the percolation theory of passivation have shown that chemical short-range order (SRO) affects the aqueous passivation behavior of alloys. However, there has been no systematic exploration to quantify these SRO…
Magnetic ordering phenomena have a profound influence on the macroscopic properties of correlated-electron materials, but their realistic prediction remains a formidable challenge. An archetypical example is the ternary nickel oxide system…
Measurements of the electrical and thermal conductivities, thermopower and paramagnetic susceptibility have been performed on single crystal samples of Bi1/2Sr1/2MnO3 and complemented with the X-ray powder diffraction data. A pronounced…
Resonant soft X-ray scattering was used to determine the presence of more subtle orderings not detected in standard structural analyses. By tuning to specific Co absorption edges, arrangements particular to the electronic states of those…
As pointed out by Linus Pauling in his classic work on the relationship between crystal packing and ionic radius ratio, a difference in atomic size can be accommodated more readily by an ordered structure than by a disordered one. Because…
The chemical ordering transition in a binary alloy is examined using classical density functional theory for a binary mixture. The ordered lattice is assumed to be obtained from the disordered lattice by a volume change only, as in L1_2…
We investigate the effect of short-range order (SRO) on the electronic structure in alloys from the theoretical point of view using density of states (DOS) data. In particular, the interaction between the atoms at different lattice sites is…
Although crystalline solids are characterized by their periodic structures, some are only periodic on average and deviate on a local scale. Distinct local orderings can exist with identical periodic structures making their differences…
Short-range ordering (SRO) in multi-principal element alloys influences material properties such as strength and corrosion. While some degree of SRO is expected at equilibrium, predicting the kinetics of its formation is challenging. We…
Microscopic structures for fcc-based quaternary high-entropy alloys (HEA) in thermodynamically equilibrium state is examined based on first-principles (FP) calculation combined with our recently-developed theoretical approach. We find that…
We study the thermodynamics and phase stability of the AlTiVNb and AlTiCrMo refractory high-entropy superalloys using a combination of \textit{ab initio} electronic structure theory -- namely a concentration wave analysis -- and atomistic…
We discuss the possible topological order/topological quantum field theory of different quantum Hall systems. Given the value of the Hall conductivity, we constrain the global symmetry of the low-energy theory and its anomaly. Specifically,…