Related papers: A Novel Computational Thermodynamics Framework wit…
Exploiting Chemical Short-Range Order (CSRO) is a promising avenue for manipulating the properties of alloys. However, existing modeling frameworks are not sufficient to predict CSRO in multicomponent alloys (>3 components) in an efficient…
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…
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…
Multi-principal-element alloys, including high-entropy alloys, experience segregation or partially-ordering as they are cooled to lower temperatures. For Ti$_{0.25}$CrFeNiAl$_{x}$, experiments suggest a partially-ordered B2 phase, whereas…
The chemical short-range order (CSRO) in the crystalline materials influences the properties and its effect is particularly important in the context of the multicomponent materials. We propose a scheme for CSRO parameter or…
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…
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…
Short-range order (SRO) in Fe-rich Fe-Cr alloys is investigated by means of atomistic off-lattice Monte Carlo simulations in the semi-grand canonical ensemble using classical interatomic potentials. The SRO parameter defined by Cowley…
The equilibrium short-range order (SRO) in Cu-Pd alloys is studied theoretically. The evolution of the Fermi surface-related splitting of the (110) diffuse intensity peak with changing temperature is examined. The results are compared with…
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…
Spatiotemporally chaotic systems, such as the solutions of some nonlinear partial differential equations, are dynamical systems that evolve toward a lower dimensional manifold. This manifold has an intricate geometry with heterogeneous…
The nuclear community has coupled several three-dimensional Computational Fluid Dynamics (CFD) solvers with one-dimensional system thermal-hydraulic (STH) codes. This work proposes to replace the CFD solver by a reduced order model (ROM) to…
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…
We propose a novel cluster-based reduced-order modelling (CROM) strategy of unsteady flows. CROM combines the cluster analysis pioneered in Gunzburger's group (Burkardt et al. 2006) and and transition matrix models introduced in fluid…
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…
We propose a calibrated filtered reduced order model (CF-ROM) framework for the numerical simulation of general nonlinear PDEs that are amenable to reduced order modeling. The novel CF-ROM framework consists of two steps: (i) In the first…
Computational fluid dynamics (CFD) simulations play an important role in engineering science and applications, however, it is not applicable for problems requiring a large number of repeated calculations. Accordingly, many reduced-order…
Thermomechanical processing alters the microstructure of metallic alloys through coupled plastic deformation and thermal exposure, with dislocation motion driving plasticity and microstructural evolution. Our previous work (Islam et al.,…
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…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…