Related papers: Diffusion and Interdiffusion in Binary Metallic Me…
We investigate stellar metallicity distribution functions (MDFs), including Fe and ${\alpha}$-element abundances, in dwarf galaxies from the Feedback in Realistic Environments (FIRE) project. We examine both isolated dwarf galaxies and…
Double-diffusive convection refers to mixing where the effects of thermal and composition gradients compete to determine the stability of a fluid. In addition to the familiar fast convective instability, such fluids exhibit the slow, direct…
Diffusion of atoms in solids is one of the most fundamental kinetic processes that ultimately governs many materials properties. Here, we report on a combined first-principles and kinetic Monte Carlo study of macroscopic diffusion…
The thermal and mechanical behaviors of powders are important for various additive manufacturing technologies. For powder bed fusion, capturing the temperature profile and the packing structure of the powders prior to melting is challenging…
Centrality-dependent double-differential transverse momentum spectra of charged pions, kaons, and (anti)protons produced in mid-pseudorapidity interval in $\sqrt{s_{NN}}=200$ GeV gold-gold and deuteron-gold collisions with different…
Using molecular dynamics computer simulations, we investigate the dynamics of the rotational degrees of freedom in a supercooled system composed of rigid, diatomic molecules. The interaction between the molecules is given by the sum of…
Analytical equations of state are presented for fluid mercury in metal, nonmetal, and in metal-nonmetal transition states. Equations of state for metal and nonmetal states are simple in form but the complexities of transition state leads to…
We report the observation of a premelting transition at chemically sharp solid-liquid interfaces using molecular-dynamics simulations. The transition is observed in the solid-Al/liquid-Pb system and involves the formation of a liquid…
We have investigated the reduction of the glass transition temperature, $T_g$, for thin supported films of particularly small molecular weight ($M_W$ = 2 kg/mol) polystyrene, and found good agreement with earlier studies on larger…
We study the structural properties and the collective microscopic dynamics of atoms in the amorphous metallic alloy $Ni_{33}Zr_{67}$ at the temperature $T=300K$ by molecular dynamics simulations. The calculated equilibrium structural and…
Theory of low temperature kinetic phenomena in metals without inversion center is developed. Kinetic properties of a metal without inversion center are described by four kinetic equations for the diagonal (intra-band) and the off-diagonal…
First-principles atomistic molecular dynamics simulation in the micro-canonical and canonical ensembles has been used to study the diffusion of interstitial hydrogen in $\alpha$-iron. Hydrogen to Iron ratios between $\theta=1/16 and 1/2…
A kinetic Monte Carlo (KMC) method is used to study the structural properties and dynamics of a supercooled binary Lennard-Jones liquid around the glass transition temperature. This technique permits us to explore the potential energy…
This review first describes the evidence that strongly suggests the existence of the metal-insulator transition (MIT) in a two-dimensional electron system in Si regardless of the amount of disorder. Extensive studies of the charge dynamics…
For an MD system representing a monatomic liquid, the distribution of $3N$-dimensional potential energy structures consists of two classes, random and symmetric. This distribution is shown and discussed for liquid Na. The random class…
This work addresses a longstanding theoretical discrepancy using Density Functional Theory (DFT) with experimental observations of CO binding trends on electrocatalytically relevant metals for the CO2 reduction reaction (CO2RR). By…
An extensive diffusion analysis is presented for binary Ni-X and ternary Ni-Al-X (X = Cr, Mo, Ta, W, Re) systems, which play a crucial role in microstructural evolution and phase stability in Ni-Al-based superalloys. Specifically, we…
We thoroughly analyze the divergences of the irreducible vertex functions occurring in the charge channel of the half-filled Hubbard model in close proximity to the Mott metal-insulator transition (MIT). In particular, by systematically…
The phenomenon of the glass transition is an unresolved problem of condensed matter physics. Its prominent feature, the super-Arrhenius temperature dependence of the transport coefficients remains a challenge to be described over the full…
We study by molecular dynamics computer simulation a binary soft-sphere mixture that shows a pronounced decoupling of the species' long-time dynamics. Anomalous, power-law-like diffusion of small particles arises, that can be understood as…