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Equiatomic TaNbHfZr and TaNbHfZrTi high-entropy alloys (HEAs) have been investigated for their phase stability, short-range clustering (SRC) type chemical ordering, other structural phenomena and and the effects on strengthening. Ab-initio…
Refractory high-entropy alloys (RHEAs) are a promising class of alloys that show elevated-temperature yield strengths and have potential to use as high-performance materials in gas turbine engines. However, exploring the vast RHEA…
We calculate Root Mean Square (RMS) deviations from equilibrium for atoms in a two dimensional crystal with local (e.g. covalent) bonding between close neighbors. Large scale Monte Carlo calculations are in good agreement with analytical…
The residual multiparticle entropy (RMPE) of a fluid is defined as the difference, $\Delta s$, between the excess entropy per particle (relative to an ideal gas with the same temperature and density), $s_\text{ex}$, and the pair-correlation…
We study numerically the ground-state properties of the repulsive Hubbard model for spin-1/2 electrons on two-dimensional lattices with disordered on-site energies. The projector quantum Monte Carlo method is used to obtain very accurate…
We present a new calculation of the $D \rightarrow \pi, l \nu$ semileptonic form factor $f^{D \rightarrow \pi}_+(q^2)$ at $q^2 = 0$ based on HISQ charm and light valence quarks on MILC $N_f = 2 +1$ lattices. Using methods developed recently…
Heavy fermion criticality has been a long-standing problem in condensed matter physics. Here we study a one-dimensional Kondo lattice model through numerical simulation and observe signatures of local criticality. We vary the Kondo coupling…
The accuracy of the information that can be extracted from electron diffraction patterns is often limited by the presence of optical distortions. Existing distortion characterization techniques typically require knowledge of the reciprocal…
We propose a multimeasurement estimation protocol for Quantum Nondemolition (QND) measurements in a Rabi clock interferometer. The method is well suited for current state-of-the-art optical lattice clocks with QND measurement capabilities.…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
We develop a new method to isolate localized defects from extended vibrational modes in disordered solids. This method augments particle interactions with an artificial potential that acts as a high-pass filter: it preserves small-scale…
The rise of soft materials and additive manufacturing has provided the feasibility of developing elastomer lattices for various engineering applications. Although earlier attempts have been made to manufacture and test the elastomer…
Reduced activation ferritic/martensitic (RAFM) steels are structural materials with potential application in Generation-IV fission and fusion reactors. We use density-functional theory to scrutinize the micro-mechanical properties of the…
The accuracy of finite-difference time-domain (FDTD) modelling of left-handed metamaterials (LHMs) is dramatically improved by using an averaging technique along the boundaries of LHM slabs. The material frequency dispersion of LHMs is…
We present a new general model for the prediction of the drag coefficient of non-spherical solid particles of regular and irregular shapes falling in gas or liquid valid for sub-critical particle Reynolds numbers (i.e. $Re < 3 \times…
Material properties depend sensitively on picometer scale atomic displacements introduced by local chemical fluctuations. Direct real-space, high spatial-resolution measurements of this compositional variation and corresponding distortion…
We propose a minimum distance estimation method for robust regression in sparse high-dimensional settings. The traditional likelihood-based estimators lack resilience against outliers, a critical issue when dealing with high-dimensional…
We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…
The ability to separate and analyze chemical species with high resolution, sensitivity, and throughput is central to the development of microfluidics systems. Deterministic lateral displacement (DLD) is a continuous separation method based…
The properties of liquid crystals can be modelled using an order parameter which describes the variability of the local orientation of rod-like molecules. Defects in the director field can arise due to external factors such as applied…