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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…

Metallic alloys often form phases - known as solid solutions - in which chemical elements are spread out on the same crystal lattice in an almost random manner. The tendency of certain chemical motifs to be more common than others is known…

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…

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…

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…

Chemical short-range order (CSRO), a form of nanoscale special atom arrangement, has been found to significantly alter material properties such as dislocation motion and defect dynamics in various alloys. Here, we use Fe-Ni-Cr alloys to…

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…

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…

Chemical short-range order (SRO) refers to preference or avoidance between neighboring atomic species, which significantly impacts the properties of advanced alloys. However, quantifying and further controlling SRO remains a major…

We investigate the formation of long-period stacking ordered (LPSO) structure for Mg-Y-Zn ternary alloys based on the short-range order (SRO) tendency of energetically competitive disordered phases. We find that unisotropic SRO tendencies…

In multicomponent lattice problems, e.g., in alloys, and at crystalline surfaces and interfaces, atomic arrangements exhibit spatial correlations that dictate the kinetic and thermodynamic phase behavior. These correlations emerge from…

Short-range chemical order (SRO) has been recently demonstrated to play a decisive role in modulating a wide range of physical properties in medium-entropy alloy (MEA) and high-entropy alloy (HEA). The enormous configurational space of…

Chemical short-range order (SRO) affects the distribution of elements throughout the solid-solution phase of metallic alloys, thereby modifying the background against which microstructural evolution occurs. Investigating such…

In high-entropy alloys (HEAs), the local chemical fluctuations from disordered solute solution state into segregation, precipitation and ordering configurations are complex due to the large number of elements. In this work, the cluster…

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…

The complex atomic scale structure of high entropy alloys presents new opportunities to expand the deformation theories of mechanical metallurgy. In this regard, solute-defect interactions have emerged as critical piece in elucidating the…

An idealized high entropy oxide is characterized by perfect chemical disorder and perfect positional order. In this work, we investigate the extent to which short-range order (SRO) and local structural distortions impede that idealized…

Electronic-structure methods based on density-functional theory (DFT) were used to directly quantify the effect of chemical short-range order (SRO) on thermodynamic, structural, and electronic properties of archetypal face-centered-cubic…

Medium- and high-entropy alloys (M/HEAs) mix multiple principal elements with near-equiatomic composition and represent a paradigm-shift strategy for designing new materials for metallurgy, catalysis, and other fields. One of the core…

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…