Related papers: Prediction of defect properties in concentrated so…
High entropy alloys are a class of materials with many significant improvements in terms of mechanical properties as compared to ``classical'' alloys. The corresponding structure-property relations are not yet entirely clear, but it is…
A vacancy-mediated collective diffusion model is used to compute a thermally-induced (spinodal) phase separation in a typical fcc bi-metallic surface alloy at low median concentration of vacancies, focusing on the effect of the ratio,…
In this work, molecular dynamics (MD) simulations were used to investigate elementary dislocation properties in a Co-free high entropy (HEA) model alloy ($Cr_{15}Fe_{46}Mn_{17}Ni_{22}$ at. %) in comparison with a model alloy representative…
The crystallization of complex, concentrated alloys can result in atomic-level short-range order, composition gradients, and phase separation. These features govern the properties of the resulting alloy. While nucleation and growth in…
In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…
This work presents a comparative review and classification between some well-known thermodynamically consistent models of hydrogel behavior in a large deformation setting, specifically focusing on solvent absorption/desorption and its…
The Lorenz ratio serves as a measure to compare thermal and electric conductivities of metals. Recent experiments observed small Lorenz ratios in the compensated metal WP$_2$, indicating that charge flow is strongly favored over heat…
In a quasi-one-dimensional system the particles remain ordered from left to right allowing the association of a volume element to the particle which on average resides there. Thus the properties of that single particle can give the local…
We propose a mathematical model for describing column adsorption processes where large amounts of contaminant are removed from a carrier gas. The large mass loss causes velocity and pressure to be variables which must then be determined…
The transport coefficients of a dilute gas of inelastic hard spheres immersed in a molecular gas are determined. We assume that the number density of the granular gas is much smaller than that of the surrounding molecular gas, so that the…
Kinetic Monte Carlo models parameterized by first principles calculations are widely used to simulate atomic diffusion. However, accurately predicting the activation energies for diffusion in substitutional alloys remains challenging due to…
A thin oxide layer protects metals from electrochemical corrosion and hence the stability of this oxide layer is crucial for corrosion resistance of metals. The dynamics of cationic and anionic point defects which are injected into this…
Employing the lattice gas model, combined with the linear elasticity theory, a correlation between the equilibrium and transport properties of intercalated species is investigated. It is shown that the major features of the intercalation…
High-throughput methods enable accelerated discovery of novel materials in complex systems such as high-entropy alloys, which exhibit intricate phase stability across vast compositional spaces. Computational approaches, including Density…
We study particle current and occupation distribution in a recently proposed model for coherent quantum transport. In this model a system connected to mesoscopic Fermi reservoirs (mesoreservoir) is driven out of equilibrium by the action of…
The effects of the propagation of particles which have a finite life-time and an according width in their mass spectrum are discussed in the context of transport descriptions. In the first part the coupling of soft photon modes to a source…
When exploring new magnetic materials, the effect of alloying plays a crucial role for numerous properties. By altering the alloy composition, it is possible to tailor, e.g., the Curie temperature ($T_\text{C}$). In this work, $T_\text{C}$…
We show that observing the trajectories of confined particles in a thermal equilibrium state yields an estimate on the free-space diffusion coefficient. For generic trapping potentials and interactions between particles, the estimate comes…
We study model protein solutions and colloidal suspensions in the temperature range whereupon the nature of the system changes from a homogeneous fluid to a "cluster fluid". It is commonly assumed - as deduced by the behavior of the…
The density distributions and Soret coefficient in a nonequilibrium colloidal system with nonuniform temperature are studied by the overdamped Langevin equation for Brownian motion in an inhomogeneous strong friction medium. Based on the…