相关论文: Order Parameter Engineering for Random Systems
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…
The structural tunability and compositional diversity of multicomponent perovskite oxides have enabled their various applications, including catalysis and electronics. The cation ordering in these oxides, ranging from disordered (i.e.,…
Recent research in multi-principal element alloys (MPEAs) has increasingly focused on the exploration and exploitation of short-range order (SRO) to enhance material performance. However, the understanding of SRO formation and the precise…
Crystalline materials exhibit long-range elastic fields due to the presence of defects, leading to significant domain size effects in atomistic simulations. A rigorous far-field expansion of these long-range fields identifies low-rank…
Amorphous solids exhibit structural short-range order despite lacking long-range crystalline order, with this structural descriptor found to be important for determining mechanical properties. Nanobeam electron diffraction offers a…
The exceptional mechanical strengths of medium and high-entropy alloys have been attributed to hardening in random solid solutions. Here, we evidence non-random chemical mixings in CrCoNi alloys, resulting from short range ordering. A novel…
Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex…
The fractional order system, which is described by the fractional order derivative and integral, has been studied in many engineering areas. Recently, the concept of fractional order has been generalized to the distributed order concept,…
The degree of randomness, or partial order, present in two-dimensional supramolecular arrays of isophthalate tetracarboxylic acids is shown to vary due to subtle chemical changes such as the choice of solvent or small differences in…
Even with the most advanced computational capabilities, high-fidelity (e.g., large-eddy) simulations of large-scale rocket engines remain far out of reach. In the current work, we develop and establish a component-based reduced-order…
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…
Intense experimental and theoretical efforts have recently been brought to bear on the determination of the symmetry of superconducting order parameter in high T$_c$ Cuprates as this would shed light on the nature of microscopic…
The presence, nature, and impact of chemical short-range order in the multi-principal element alloy CrCoNi are all topics of current interest and debate. First-principles calculations reveal that its origins are fundamentally magnetic,…
Order versus disorder in the structure of materials plays a key role in the theoretical prediction of their properties. However, this structural description appears to be ineffective for new families of materials such as high entropy alloys…
Model order reduction (MOR) methods that are designed to preserve structural features of a given full order model (FOM) often suffer from a lower accuracy when compared to their non-structure-preserving counterparts. In this paper, we…
For many years the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) has been widely used to describe the electronic structure of disordered systems based upon a first-principles description of the crystal potential.…
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…
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…
The single-site Korringa-Kohn-Rostoker Coherent Potential Approximation (KKR-CPA) ignores short range ordering present in disordered metallic systems. In this paper, we establish a new technique to fix this shortcoming by embedding an…
We investigate the short-range order (SRO) and phase stability of the equiatomic CoCrFeMnNi high-entropy alloy using cluster expansion supplemented by an eigen-decomposition analysis of the SRO parameters. Our results reveal that the…