Related papers: First-principles study of temperature-dependent di…
We present a detailed numerical study of the elementary condensation events (avalanches) associated to the adsorption of $^4$He in silica aerogels. We use a coarse-grained lattice-gas description and determine the nonequilibrium behavior of…
Statistical properties of the front of a semi-infinite system of single-file diffusion (one dimensional system where particles cannot pass each other, but in-between collisions each one independently follow diffusive motion) are…
Improved two-body and three-body potentials for helium have been used to calculate from first principles the third density and acoustic virial coefficients for both $^4$He and $^3$He. For the third density virial coefficient $C(T)$,…
A theoretical modeling of the oxygen diffusivity in silicon and germanium crystals both at normal and high hydrostatic pressure has been carried out using molecular mechanics, semiempirical and ab initio methods. It was established that the…
The temperature dependence of the transport properties of the metallic phase of a frustrated Hubbard model on the hypercubic lattice at half-filling are calculated. Dynamical mean-field theory, which maps the Hubbard model onto a single…
The different point defects formed by two hydrogen atoms or two helium atoms in tungsten were investigated through first-principles calculation. The energetically favorable site for a hydrogen atom is tetrahedral interstitial site while…
We study slow collective motion at finite thermal excitations on the basis of linear response theory applied to the locally harmonic approximation. The transport coefficients for average motion, friction \gamma, inertia M and the local…
A vibrational model of transport properties of dense fluids assumes that solid-like oscillations of atoms around their temporary equilibrium positions dominate the dynamical picture. The temporary equilibrium positions of atoms do not form…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…
Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are routinely used in physics, chemistry, and crystallography to…
We study the problem of homogenization for inertial particles moving in a time dependent random velocity field and subject to molecular diffusion. We show that, under appropriate assumptions on the velocity field, the large--scale,…
Dissipation from harmonic energy eigenstates is used to characterize energy transport in binary isotopically disordered (BID) Fermi-Pasta-Ulam (FPU-beta) chains. Using a continuum analog for the corresponding harmonic portion of the…
We investigate the first-order transport coefficients of a fluid made of quasiparticles with a temperature-dependent mass extracted from chiral models. We describe this system using an effective kinetic theory, given by the relativistic…
We investigate the diffusive motion of an overdamped classical particle in a 1D random potential using the mean first-passage time formalism and demonstrate the efficiency of this method in the investigation of the large-time dynamics of…
Herein we report on the thermal expansions and temperature-dependent crystal structures of select ternary carbide MAX phases in the Ti-Al-C phase diagram in the 100-1000 deg C temperature range. A bulk sample containing 38 wt.% Ti5Al2C3,…
The Boltzmann equation for inelastic Maxwell models is used to determine the Navier-Stokes transport coefficients of a granular binary mixture in $d$ dimensions. The Chapman-Enskog method is applied to solve the Boltzmann equation for…
A combined low-temperature scanning tunneling microscopy and density functional theory study on the binding and diffusion of copper monomers, dimers, and trimers adsorbed on Cu(111) is presented. Whereas atoms in trimers are found in fcc…
TiCoSb1+x (x=0.0, 0.01, 0.02, 0.03, 0.04, 0.06) samples have been synthesized, employing solid state reaction method followed by arc menting. Theoretical calculations, using Density Functional Theory (DFT) have been performed to estimate…
The diffusion of atoms and radicals on interstellar dust grains is a fundamental ingredient for predicting accurate molecular abundances in astronomical environments. Quantitative values of diffusivity and diffusion barriers usually rely…
Using the bottom-up approach in a holographic setting, we attempt to study both the transport and thermodynamic properties of a generic system in 3+1 dimensional bulk spacetime. We show the exact 1/T and $T^2$ dependence of the longitudinal…