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Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. Local chemical complexity in compositionally complex alloys poses challenges for…
Vacancies play a pivotal role in determining the physical and chemical properties of materials. Introducing vacancies into two-dimensional (2D) materials offers a promising strategy for developing high-performance electrode materials for…
We perform density functional calculations to investigate the structure of the inter-metallic alloy FeRh under epitaxial strain. Bulk FeRh exhibits a metamagnetic transition from a low-temperature antiferromagnetic (AFM) phase to a…
On the basis of shear modulus measurements on a Pt-based glass, we calculated temperature dependence of the defect concentration c using the Interstitialcy theory. This temperature dependence is compared with temperature dependence of the…
Predicting the melting temperature (Tm) of multi-component and high-entropy alloys (HEAs) is critical for high-temperature applications but computationally expensive using traditional CALPHAD or DFT methods. In this work, we develop a…
Recent experiments in metallic solid solutions have revealed interesting correlations between static pair-displacements and the ordering behavior of these alloys. This paper discusses a simple theoretical model which successfully explains…
Cerium-based lanthanide high-entropy oxides (LN-HEOs) are promising candidates for solid-state electrolyte (mass transport) applications due to their ability to accommodate high concentrations of oxygen vacancies while retaining a…
Linear complexions are defect states that have been recently discovered along dislocations in body centered cubic Fe-based alloys. In this work, we use atomistic simulations to extend this concept and explore segregation-driven structural…
In this paper, we derive first-order Euler finite element discretization schemes for a time-dependent natural convection model with variable density (NCVD). The model is governed by the variable density Navier-Stokes equations coupled with…
In the context of mathematical modeling, it is sometimes convenient to integrate models of different nature. These types of combinations, however, might entail difficulties even when individual models are well-understood, particularly in…
We present a general model of disorder in Kondo alloys that, under certain conditions, leads to non-Fermi liquid behavior. The central underlying idea is the presence of a distribution of local Kondo temperature scales. If this distribution…
In amorphous solids at finite temperatures the particles follow chaotic trajectories which, at temperatures sufficiently lower than the glass transition, are trapped in "cages". Averaging their positions for times shorter than the diffusion…
The introduction of liquid 3He into silica aerogel provides us a with model system in which to study the effects of disorder on the properties of a strongly correlated Fermi liquid. The transport of heat, mass and spin exhibits cross-over…
Boltzmann transport theory, the standard framework for predicting thermal conductivity, assumes that every vibrational mode eventually scatters, acquiring a finite lifetime that yields a convergent, length-independent thermal conductivity:…
We examine the structural and dynamic properties of confined binary hard-sphere mixtures designed to mimic realizable colloidal thin films. Using computer simulations, governed by either Newtonian or overdamped Langevin dynamics, together…
An analytically solvable cell fluid model with unrestricted cell occupancy, infinite-range Curie-Weiss-type attraction and short-range intra-cell repulsion is studied within the grand-canonical ensemble. Building on an exact single-integral…
This study investigates radiation damage in three metals in the low temperature and high radiant flux regime using molecular dynamics and a Frenkel pair accumulation method to simulate up to $2.0$ displacements per atom. The metals…
The Boltzmann kinetic equation is considered to compute the transport coefficients associated with the mass flux of intruders in a granular gas. Intruders and granular gas are immersed in a gas of elastic hard spheres (molecular gas). We…
The equation of state (EOS) of alloys at high pressures is generalized with the cluster expansion method. It is shown that this provides a more accurate description. The low temperature EOSs of Ni-Al alloys on FCC and BCC lattices are…
The Navier--Stokes transport coefficients of multicomponent granular suspensions at moderate densities are obtained in the context of the (inelastic) Enskog kinetic theory. The suspension is modeled as an ensemble of solid particles where…