Related papers: Diffusion and Interdiffusion in Binary Metallic Me…
The mode-coupling theory (MCT) of the glass transition ranks among the most successful first-principles kinetic theories to describe glassy dynamics. However, MCT does not fully account for crucial aspects of the dynamics near the glass…
Microscopic description in the study of immiscibility and segregating properties of liquid metallic binary alloys has gained a renewed scientific and technological interests during the last eight years for the physicists, metallurgists and…
Mg$_3$Sb$_2$ is a promising thermoelectric material that consists of nontoxic and earth-abundant elements. We investigate metallic-atom diffusion in Mg$_3$Sb$_2$ by calculating the defect formation energy and the diffusion energy barrier…
Using a theory of polarizable fluids, we extend a variational treatment of an excess electron to the many-electron case corresponding to finite metal concentrations in metal-ammonia solutions (MAS). We evaluate dielectric, optical, and…
We construct a coarse-grained molecular dynamics model based on poly(ethylene oxide) and lithium bis-(trifluoromethane)sulfonimide salt to examine the combined effects of temperature and salt concentration on the transport properties. Salt…
The binary Voronoi mixture is a fluid model whose interactions are local and many-body. Here we perform molecular-dynamics (MD) simulations of an equimolar mixture that is weakly polydisperse and additive. For the first time we study the…
The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory…
We have carried out extensive molecular dynamics simulations of a supercooled polydisperse Lennard-Jones liquid with large variations in temperature at a fixed pressure. The particles in the system are considered to be polydisperse both in…
Using molecular dynamics simulation, we have calculated the pressure dependence of the diffusion constant in a binary Lennard-Jones Glass. We observe four temperature regimes. The apparent activation volume drops from high values in the hot…
The temperature-dependent infrared properties of $\theta$-(BEDT-TTF)$_2$RbZn(SCN)$_4$ were investigated. In the temperatures above the metal-insulator (M-I) transition, the optical conductivity remains finite in the low energy region, but…
The crystal growth velocity is one thermodynamic parameter of solidification experiments of undercooled melts under non-equilibrium conditions, which is directly accessible to observation. We applied the electrostatic levitation technique…
Tracer diffusion of the substitutional components in (CoCrFeNiMn)$_{1-x}$C$_x$ high-entropy alloys with x = 0.002, 0.005 and 0.008 (in at. fractions) is measured at elevated temperatures from 1173 to 1373 K. Two different characteristic…
It was found recently that the liquid dynamics of several metals (Li, Zn, Ni, Fe, Tl, Pb) under pressure is characterized by transverse spectral functions containing an additional high-frequency peak. To rationalize the pressure dependence…
The paper presents the results of molecular dynamics study of the viscosity of nickel-containing binary metal melts for a wide range of temperatures, including the region of the equilibrium liquid phase and supercooled melt. It is shown…
The temperature dependence of thermodynamic and mechanical properties of six fcc transition metals (Ni, Cu, Ag, Au, Pt, Rh) and the alloying behavior of Ag-Au and Cu-Ni are studied using molecular dynamics (MD). The structures are described…
We consider the Mode Coupling Theory (MCT) of Glass transition for a Binary fluid. The Equations of Nonlinear Fluctuating Hydrodynamics are obtained with a proper choice of the slow variables corresponding to the conservation laws. The…
The mechanical response of solids depends on temperature because the way atoms and molecules respond collectively to deformation is affected at various levels by thermal motion. This is a fundamental problem of solid state science and plays…
The interdiffusion of a solvent into a polymer melt has been studied using large scale molecular dynamics and Monte Carlo simulation techniques. The solvent concentration profile and weight gain by the polymer have been measured as a…
In the boundary layer of multicomponent fluid mixtures, the species-specific mass flux in the wall-normal direction is determined by the combination of turbulent-diffusiophoretic diffusion due to composition gradients, and diffusion due to…
The experimental data in the literature for the hcp phase of the Mg-Al-Zn ternary system have been critically reviewed. Based on the concentration profiles from the literature, the diffusion coefficients have been re-extracted using the…