Related papers: Chemical ordering beyond the superstructure in lon…
This article describes an extension to the effective Average Atom (AA) method for random alloys to account for local ordering (short-range order) effects by utilizing information from partial radial distribution functions. The new…
A new graph-based order parameter is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system, and is transferable to all structural geometries. Three sets of data are…
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…
Using ultrashort laser pulses, it has become possible to probe the dynamics of long-range order in solids on microscopic timescales. In the conventional description of symmetry-broken phases within time-dependent Ginzburg-Landau theory, the…
The correlation between local chemical environment and atomic displacements in disordered CuAu alloy has been studied using Monte Carlo simulations based on the effective medium theory (EMT) of metallic cohesion. These simulations correctly…
Short-range ordering (SRO) tendency for disordered alloys is considered as competition between chemical ordering and geometric (mainly, difference in atomic radius for constituents) effects. Especially for multicomponent (including the…
A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of…
Short-range corrections to long-range selected configuration interaction calculations are derived from perturbation theory considerations and applied to harmonium (with two to six electrons for some low-lying states). No fitting to…
Using an all-electron, first principles, Landau-type theory, we study the nature of short-range order and compositional phase stability in equiatomic refractory high entropy alloys, NbMoTa, NbMoTaW, and VNbMoTaW. We also investigate…
Understanding the microscopic mechanism of coexisting long-range orders (such as lattice supersolidity) in strongly correlated systems is a subject of immense interest. We study the possible manifestations of long-range orders, including…
Condensed ionic systems are described in the framework of a combined approach that takes into account both long-range and short-range interactions. Short-range interaction is expressed in terms of mean potentials and long-range interaction…
Order parameters based on spherical harmonics and Fourier coefficients already play a significant role in condensed matter research in the context of systems of spherical or point particles. Here, we extend these types of order parameter to…
Phase diagram and pattern formation in two-dimensional Ising model with coupling between order parameter and lattice vibrations is investigated by Monte-Carlo simulations. It is shown that if the coupling is strong enough (or phonons are…
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…
Metallic alloys are routinely subjected to nonequilibrium processes during manufacturing, such as rapid solidification and thermomechanical processing. It has been suggested in the high-entropy alloy literature that chemical short-range…
An important problem in quantum information is the practical demonstration of non-classical long-range order on quantum computers. One of the best known examples of a quantum system with non-classical long-range order is a superconductor.…
Nonanalytic chemical short-range order (SRO) has long been observed in diffuse scattering experiments for metallic alloys. However, considerable debate surrounds the validity of these observations due to the unresolved nature of the…
The impact of magnetism on predicted atomic short-range order in three medium- and high-entropy alloys is studied using a first-principles, all-electron, Landau-type linear response theory, coupled with lattice-based atomistic modelling. We…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
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…